Mrv1652306121922282D          

 24 23  0  0  0  0            999 V2000
 9995.4484 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1632 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8781 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5929 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4173 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1330 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8485 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5620 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2777 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.9932 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7067 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.4224 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.1379 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.8535 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.5691 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7337 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0189 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.3040 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.5892 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.8744 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.1577 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.4428 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7279 9997.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.4428 9998.2571    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>
BMDB0002884

> <DATABASE_NAME>
bmdb

> <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-QXMHVHEDSA-N

> <FORMULA>
C22H42O2

> <MOLECULAR_WEIGHT>
338.5677

> <EXACT_MASS>
338.318480588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.199078925150516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11Z)-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>
cetoleic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002884

> <GENERIC_NAME>
Cetoleic acid

> <SYNONYMS>
(11Z)-docos-11-enoate; (11Z)-docos-11-enoic acid; (Z)-11-docosenoate; (Z)-11-docosenoic acid; (Z)-docos-11-enoate; (Z)-docos-11-enoic acid; 11Z-docosenoate; 11Z-docosenoic acid; Cetoleate; cis-11-docosenoate; cis-11-docosenoic acid; cis-cetoleate; cis-cetoleic acid; cis-Delta(11)-docosenoate; cis-Delta(11)-docosenoic acid

$$$$