Mrv0541 02241200532D          

 22 21  0  0  0  0            999 V2000
    5.9205   -8.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349   -8.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494   -8.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0639   -8.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7783   -8.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4928   -8.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2073   -8.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218   -8.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6363   -8.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3507   -8.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0652   -8.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7797   -8.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4941   -8.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2086   -8.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9231   -8.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6376   -8.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3521   -8.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0665   -8.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7810   -8.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4955   -8.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2100   -8.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4955   -9.4638    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  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
 15 16  2  0  0  0  0
 16 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
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010378

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9-,13-12-,16-15-

> <INCHI_KEY>
UNSRRHDPHVZAHH-YOILPLPUSA-N

> <FORMULA>
C20H34O2

> <MOLECULAR_WEIGHT>
306.4828

> <EXACT_MASS>
306.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.07977505475794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,8Z,11Z)-icosa-5,8,11-trienoic acid

> <ALOGPS_LOGP>
7.35

> <JCHEM_LOGP>
6.9490924676666666

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840522258

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
98.8374

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mead acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010378

> <GENERIC_NAME>
5,8,11-Eicosatrienoic acid

$$$$