Mrv0541 02241214352D          

  8  7  0  0  0  0            999 V2000
    1.4417    0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -0.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -0.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -0.8242    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001325

> <DATABASE_NAME>
foodb

> <SMILES>
COC(=O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3

> <INCHI_KEY>
OQAGVSWESNCJJT-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.97801905413355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-methylbutanoate

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.35467195

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.02682810881281

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
31.189300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3-methyl)butanoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001325

> <GENERIC_NAME>
Methyl 3-methylbutanoate

$$$$