Mrv2104 06072104182D          

 12 11  0  0  0  0            999 V2000
   -0.0133   -1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   -1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    0.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    1.6883    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000043

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+

> <INCHI_KEY>
ZHYZQXUYZJNEHD-VQHVLOKHSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9887149938041693

> <JCHEM_AVERAGE_POLARIZABILITY>
19.52926424521865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3,7-dimethylocta-2,6-dienoic acid

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.822657834

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.057430681599353

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
51.049499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
geranic acid

> <JCHEM_VEBER_RULE>
1

$$$$