Mrv0541 02241222482D          

 12 11  0  0  0  0            999 V2000
    2.0055   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489   -1.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -1.7053    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  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB006017

> <DATABASE_NAME>
foodb

> <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-CLFYSBASSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.42135564909078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-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_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.2570869216140945

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB006017

> <GENERIC_NAME>
Neric acid

$$$$