Mrv1533007131513492D          

  9  8  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB009605

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-5(2)4-7(9)6(3)8/h5-6,8H,4H2,1-3H3

> <INCHI_KEY>
OYUBDGVWESFPBQ-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.187

> <EXACT_MASS>
130.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
14.725556382496759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-5-methylhexan-3-one

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
1.2899196130000004

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.64258056175324

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.71473552291182

> <JCHEM_PKA_STRONGEST_BASIC>
-3.360973756066562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
36.1674

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-5-methylhexan-3-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009605

> <GENERIC_NAME>
2-Hydroxy-5-methyl-3-hexanone

$$$$