Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07030016
Common NameType III cyanolipid 18:1(11Z) ester
Systematic Name(3-cyano-2-methylprop-2E-en-1-yl) 11Z-octadecenoate
Synonyms11Z-Octadecenoic acid, 3-cyano-2-methyl-2-propen-1-yl ester
Exact Mass
361.2981 (neutral)    Calculate m/z:
FormulaC23H39NO2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassCyano esters [FA0703]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID131841362
PlantFA ID10886
InChIKeyFRIDYWUFYZHAJP-VEPFGXTASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)26-21-22(2)
19-20-24/h8-9,19H,3-7,10-18,21H2,1-2H3/b9-8-,22-19+
SMILESC(OC/C(/C)=C/C#N)(=O)CCCCCCCCC/C=C\CCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings0Aromatic Rings0Rotatable Bonds18
 van der Waals
Molecular Volume
421.84Topological Polar
Surface Area
50.09Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP7.32Molar
Refractivity
110.27