Mrv1572004261617392D          

 28 27  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8585    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8585    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM039601

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])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-WYTUUNCASA-N

> <FORMULA>
C20H34O2

> <MOLECULAR_WEIGHT>
306.49

> <EXACT_MASS>
306.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.30615566926093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E,8E,11E)-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>
5, 8, 11-icosatrienoic acid

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
20590-32-3

$$$$