Mrv1652305261923552D          

 12 11  0  0  0  0            999 V2000
   10.4139  -10.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993  -12.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834  -11.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980  -10.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5559  -10.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2704  -11.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8414  -11.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9849  -10.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1269  -10.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993  -11.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124  -11.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980  -10.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021965

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)CCCC\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3+

> <INCHI_KEY>
BNTPVRGYUHJFHN-HWKANZROSA-N

> <FORMULA>
C8H12O4

> <MOLECULAR_WEIGHT>
172.1785

> <EXACT_MASS>
172.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.606335881515626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-oct-2-enedioic acid

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.3776151823333334

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.910202421504832

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.145957184965917

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
43.03430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-oct-2-enedioic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021965

> <GENERIC_NAME>
2-Octenedioic acid

$$$$