3,7-Dimethyl-2,7-decadien-1,10-dioic acid
  Mrv2104 06072104272D          

 16 15  0  0  0  0            999 V2000
   12.3392   -9.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0530   -8.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6255   -8.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7704   -9.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4841   -8.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1978   -9.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9153   -8.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6289   -9.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6264   -8.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4841   -8.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9163   -8.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104   -9.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1966   -8.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4815   -9.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7678   -8.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4806  -10.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  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  2  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000935

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O4/c1-9(6-7-11(13)14)4-3-5-10(2)8-12(15)16/h6,8H,3-5,7H2,1-2H3,(H,13,14)(H,15,16)/b9-6+,10-8+

> <INCHI_KEY>
KSRDBWKRNKJWQI-OAMUUVBCSA-N

> <FORMULA>
C12H18O4

> <MOLECULAR_WEIGHT>
226.272

> <EXACT_MASS>
226.12050906

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9872403823589824

> <JCHEM_AVERAGE_POLARIZABILITY>
24.424719685541294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,7E)-3,7-dimethyldeca-2,7-dienedioic acid

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.391553399

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.231237446011047

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.629140946820866

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
61.916900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,7E)-3,7-dimethyldeca-2,7-dienedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$