Mrv1652305271900212D          

 10  9  0  0  0  0            999 V2000
   21.4256  -11.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1387  -11.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7112  -12.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8532  -12.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2822  -12.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9966  -11.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5677  -11.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2822  -12.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7112  -12.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8532  -12.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022224

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)

> <INCHI_KEY>
XJMMNTGIMDZPMU-UHFFFAOYSA-N

> <FORMULA>
C6H10O4

> <MOLECULAR_WEIGHT>
146.1412

> <EXACT_MASS>
146.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.87828651210858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylpentanedioic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.3331047939999997

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.694332576440712

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9135664414162874

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
32.6866

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylglutaric acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022224

> <GENERIC_NAME>
Methylglutaric acid

$$$$