Mrv1652307191923592D          

 24 23  0  0  0  0            999 V2000
 9999.147410000.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.862610001.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.577410000.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.292310001.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.007910000.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.721610001.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.437310000.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.150910001.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.866610000.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.582310001.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.295910000.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.011610001.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.729310000.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.443010001.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.158610000.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.432710001.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.717710000.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.002910001.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.287810000.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.573010001.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.856010000.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.141210001.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.426310000.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.141210001.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB003005

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/b12-11+

> <INCHI_KEY>
KJDZDTDNIULJBE-VAWYXSNFSA-N

> <FORMULA>
C22H42O2

> <MOLECULAR_WEIGHT>
338.5677

> <EXACT_MASS>
338.318480588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.22007131750608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11E)-docos-11-enoic acid

> <ALOGPS_LOGP>
8.97

> <JCHEM_LOGP>
8.562073111

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
105.80619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-docos-11-enoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB003005

> <GENERIC_NAME>
Cetoleic acid

$$$$