Mrv1652305271900102D          

  9  8  0  0  0  0            999 V2000
   14.8255  -10.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5400  -10.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2545  -10.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5400   -9.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1110  -10.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3966  -10.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8255  -11.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8255  -10.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1110   -9.6437    0.0000 O   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
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022787

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)

> <INCHI_KEY>
OREAFAJWWJHCOT-UHFFFAOYSA-N

> <FORMULA>
C5H8O4

> <MOLECULAR_WEIGHT>
132.1146

> <EXACT_MASS>
132.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.864207570757447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethylpropanedioic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.7678833120000002

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.502721330205223

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4934249814742135

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
28.063299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylmalonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022787

> <GENERIC_NAME>
Dimethylmalonic acid

$$$$