Mrv0541 02241210342D          

 21 20  0  0  0  0            999 V2000
    3.9304    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451   -0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023618

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCC(O)\C=C\C=C\CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+

> <INCHI_KEY>
XTLVZNQEJRQDTP-KDFHGORWSA-N

> <FORMULA>
C18H32O3

> <MOLECULAR_WEIGHT>
296.4449

> <EXACT_MASS>
296.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.005894532501145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8E,10E)-12-hydroxyoctadeca-8,10-dienoic acid

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
5.191065727333333

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.795677864809054

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.955292584053116

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759706297297047

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.0343

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E,10E)-12-hydroxyoctadeca-8,10-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
12-Hydroxy-8,10-octadecadienoic acid

> <CAS>
170171-31-0

$$$$