2-Methyl-3-ketovaleric acid.mol
  Mrv1652305261923542D          

  9  8  0  0  0  0            999 V2000
    1.0715    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    1.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -1.0316    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
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022024

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3/c1-3-5(7)4(2)6(8)9/h4H,3H2,1-2H3,(H,8,9)

> <INCHI_KEY>
QTLYPQZWYOHATR-UHFFFAOYSA-N

> <FORMULA>
C6H10O3

> <MOLECULAR_WEIGHT>
130.1418

> <EXACT_MASS>
130.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.945280405536801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-oxopentanoic acid

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
1.242030379666667

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.628063934499679

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.322292270091543

> <JCHEM_PKA_STRONGEST_BASIC>
-7.592053777420283

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
31.740300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-oxovaleric acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022024

> <GENERIC_NAME>
2-Methyl-3-ketovaleric acid

$$$$