Mrv0541 02271200282D          

 23 22  0  0  0  0            999 V2000
   18.6048   -6.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1923   -7.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3673   -7.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9548   -8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1298   -8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7173   -9.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8923   -9.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4797   -8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6547   -8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2422   -7.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2422   -9.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6547   -9.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2422  -10.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6547  -11.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4797  -11.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8923  -11.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7173  -11.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1298  -11.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9548  -11.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3673  -10.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1923  -10.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6048  -11.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6048   -9.8218    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  2  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041397

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+

> <INCHI_KEY>
GURBRQGDZZKITB-VXBMJZGYSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.42068476428278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,8Z,10E,14Z)-12-oxoicosa-5,8,10,14-tetraenoic acid

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
5.767698232000001

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.57826867951469

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.88963050730466

> <JCHEM_PKA_STRONGEST_BASIC>
-4.681356978761349

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
100.57209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-oxo-ETE

> <JCHEM_VEBER_RULE>
0

> <NAME>
12-KETE

> <CAS>
108437-64-5

$$$$