Showing metabocard for Butyl 2-methyl-2-propenoate (MMDBc0033379)

Xenobiotic
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-19 04:46:09 UTC
Update Date2025-10-07 16:07:58 UTC
Metabolite IDMMDBc0033379
Metabolite Identification
Common NameButyl 2-methyl-2-propenoate
DescriptionButyl 2-methyl-2-propenoate is a member of the ester chemical class. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its properties and biological significance.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560c75e6f1b8>


  Mrv0541 02241223092D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560c75e6f1b8>

HMDB0249475
     RDKit          3D
Butyl methacrylate
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.2752   -0.6454    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    0.4111   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234    1.7133   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    0.2659    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    1.2340   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -0.9080    0.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -1.3836    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987   -1.4064   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829   -0.1343   -1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756    0.8193   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -1.6271    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -0.5638    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926    1.7669   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    2.5385    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107    1.9967   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -2.4384    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -0.8590    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227   -1.8507    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372   -2.1419   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    0.4034   -1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -0.4414   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896    1.8136   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    0.9847   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477    0.4525    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

3D SDF for #<Metabolite:0x0000560c75e6f1b8>


  Mrv0541 02241223092D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033379

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCOC(=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3

> <INCHI_KEY>
SOGAXMICEFXMKE-UHFFFAOYSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.575267376088906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.631624186

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.832340814747661

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.2912

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl 2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000560c75e6f1b8>

HMDB0249475
     RDKit          3D
Butyl methacrylate
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.2752   -0.6454    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    0.4111   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234    1.7133   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    0.2659    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    1.2340   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -0.9080    0.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -1.3836    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987   -1.4064   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829   -0.1343   -1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756    0.8193   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -1.6271    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -0.5638    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926    1.7669   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    2.5385    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107    1.9967   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -2.4384    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -0.8590    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227   -1.8507    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372   -2.1419   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    0.4034   -1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -0.4414   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896    1.8136   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    0.9847   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477    0.4525    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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PDB for #<Metabolite:0x0000560c75e6f1b8>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.287   2.667   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for #<Metabolite:0x0000560c75e6f1b8>

COMPND    HMDB0249475
HETATM    1  C1  UNL     1       3.275  -0.645   0.151  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.517   0.411  -0.010  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.123   1.713  -0.313  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.073   0.266   0.118  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.292   1.234  -0.024  1.00  0.00           O  
HETATM    6  O2  UNL     1       0.488  -0.908   0.394  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.757  -1.384   0.568  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.799  -1.406  -0.454  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.283  -0.134  -1.048  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.876   0.819  -0.070  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.854  -1.627   0.377  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.342  -0.564   0.061  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.193   1.767  -0.057  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.626   2.538   0.264  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.011   1.997  -1.401  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.619  -2.438   0.995  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.198  -0.859   1.488  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.723  -1.851   0.048  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.637  -2.142  -1.281  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.600   0.403  -1.718  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.122  -0.441  -1.767  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.390   1.814  -0.174  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.943   0.985  -0.304  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.848   0.452   0.980  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3    4
CONECT    3   13   14   15
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   16   17
CONECT    8    9   18   19
CONECT    9   10   20   21
CONECT   10   22   23   24
END
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SMILES for #<Metabolite:0x0000560c75e6f1b8>

CCCCOC(=O)C(C)=C
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INCHI for #<Metabolite:0x0000560c75e6f1b8>

InChI=1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3
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Synonyms
ValueSource
Butyl 2-methyl-2-propenoic acidGenerator
Butyl methacrylate monomerMeSH
Molecular FormulaC8H14O2
Average Mass142.1956
Monoisotopic Mass142.099379692
IUPAC Namebutyl 2-methylprop-2-enoate
Traditional Namebutyl 2-methylprop-2-enoate
CAS Registry Number97-88-1
SMILES
CCCCOC(=O)C(C)=C
InChI Identifier
InChI=1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3
InChI KeySOGAXMICEFXMKE-UHFFFAOYSA-N