Mrv1652305271900112D          

  9  8  0  0  0  0            999 V2000
    1.4484    1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    1.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -1.2362    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
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001326

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3

> <INCHI_KEY>
PPXUHEORWJQRHJ-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
14.988390619437101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 3-methylbutanoate

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.711479904666667

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.034971502639082

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.9379

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl isovalerate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001326

> <GENERIC_NAME>
Ethyl isovalerate

$$$$