Mrv1652305261923542D          

 10  9  0  0  0  0            999 V2000
   10.9938   -9.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2793   -8.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7068   -9.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4214   -8.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648   -9.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8503   -9.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1358   -9.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648  -10.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2793   -9.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4214   -9.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022036

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
AQYCMVICBNBXNA-UHFFFAOYSA-N

> <FORMULA>
C6H10O4

> <MOLECULAR_WEIGHT>
146.1412

> <EXACT_MASS>
146.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.956525275740471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpentanedioic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.5890719759999997

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.676174036855366

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8942615644961274

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
32.7125

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-methylglutaric acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022036

> <GENERIC_NAME>
2-Methylglutaric acid

$$$$