Farnesoic acid
  Mrv2104 06072104282D          

 17 16  0  0  0  0            999 V2000
   -4.6207    1.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773    1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    1.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    1.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    2.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484    1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    1.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339    1.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    1.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 17  2  0  0  0  0
  9  1  1  0  0  0  0
 17  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 13  1  0  0  0  0
 13 16  2  0  0  0  0
 16  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 11  1  0  0  0  0
 11 15  2  0  0  0  0
 15  7  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  4  0  0  0
 13 14  1  4  0  0  0
M  END
> <DATABASE_ID>
PHUB000942

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)

> <INCHI_KEY>
WJHFZYAELPOJIV-UHFFFAOYSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.355

> <EXACT_MASS>
236.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9917187007968743

> <JCHEM_AVERAGE_POLARIZABILITY>
28.885238607528283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7,11-trimethyldodeca-2,6,10-trienoic acid

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.482372109

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.921709973191047

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
74.8521

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
farnesoic acid

> <JCHEM_VEBER_RULE>
1

$$$$