Structure database (LMSD)

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LM IDLMFA07030017
Common NameType III cyanolipid 18:2 ester
Systematic Name(3-cyano-2-methylprop-2E-en-1-yl) 9Z,12Z-octadecadienoate
Synonyms9Z,12Z-Octadecadienoic acid, 3-cyano-2-methyl-2-propen-1-yl ester
Exact Mass
359.2824 (neutral)    Calculate m/z:
FormulaC23H37NO2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassCyano esters [FA0703]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID131841363
PlantFA ID10887
InChIKeyCGSXWMLZHLMTQE-GLRMIVTPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H37NO2/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/h7-8,10-11,19H,3-6,9,12-18,21H2,1-2H3/b8-7-,11-10-,22-19+
SMILESC(OC/C(/C)=C/C#N)(=O)CCCCCCC/C=C\C/C=C\CCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings0Aromatic Rings0Rotatable Bonds17
 van der Waals
Molecular Volume
419.20Topological Polar
Surface Area
50.09Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP7.10Molar
Refractivity
110.18