Mrv1652305261923552D          

 10  9  0  0  0  0            999 V2000
   14.3275   -6.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0582   -5.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7552   -6.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6305   -5.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2936   -6.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0921   -4.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3613   -5.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4860   -5.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1829   -6.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5199   -4.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022833

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)

> <INCHI_KEY>
GOHPTLYPQCTZSE-UHFFFAOYSA-N

> <FORMULA>
C6H10O4

> <MOLECULAR_WEIGHT>
146.1412

> <EXACT_MASS>
146.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.751392340489545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dimethylbutanedioic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.700517613

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.711758310111835

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1041071085585825

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
32.6125

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dimethylsuccinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022833

> <GENERIC_NAME>
2,2-Dimethylsuccinic acid

$$$$