Mrv0541 02241208072D          

 14 13  0  0  0  0            999 V2000
   -3.2171   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    1.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -1.0323    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 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB012363

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O4/c1-7(9(11)12)5-3-4-6-8(2)10(13)14/h3-5,8H,6H2,1-2H3,(H,11,12)(H,13,14)/b4-3+,7-5+

> <INCHI_KEY>
ZBXYMKUZCWCGPC-BDWKERMESA-N

> <FORMULA>
C10H14O4

> <MOLECULAR_WEIGHT>
198.2158

> <EXACT_MASS>
198.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.557856830292764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-2,7-dimethylocta-2,4-dienedioic acid

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.9542302933333333

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.943266428868652

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.203051324767384

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
53.0825

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-2,7-dimethylocta-2,4-dienedioic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012363

> <GENERIC_NAME>
(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid

$$$$