Mrv0541 02241210592D          

 23 22  0  0  0  0            999 V2000
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   -6.4362   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7200   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1507   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345    0.6187    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
  3  4  1  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
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023440

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC(=O)CC\C=C\CCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11H,2-8,10,12-18H2,1H3,(H,22,23)/b11-9+

> <INCHI_KEY>
BMSUKKKAAVHUEW-PKNBQFBNSA-N

> <FORMULA>
C20H36O3

> <MOLECULAR_WEIGHT>
324.498

> <EXACT_MASS>
324.266445018

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.67005489183917

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11E)-15-oxoicos-11-enoic acid

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
6.493718055666667

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228778

> <JCHEM_PKA_STRONGEST_BASIC>
-7.352649748556608

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
97.24559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11E)-15-oxoicos-11-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(Z)-15-Oxo-11-eicosenoic acid

> <CAS>
182145-55-7

$$$$