Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07030013
Common NameType III cyanolipid 16:0 ester
Systematic Name(3-cyano-2-methylprop-2E-en-1-yl) hexadecanoate
SynonymsHexadecanoic acid, 3-cyano-2-methyl-2-propen-1-yl ester
Exact Mass
335.2824 (neutral)    Calculate m/z:
FormulaC21H37NO2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassCyano esters [FA0703]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID131841359
PlantFA ID10883
InChIKeyHJZRCHUQQYFKIM-LVZFUZTISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)24-19-20(2)17-18-
22/h17H,3-16,19H2,1-2H3/b20-17+
SMILESC(OC/C(/C)=C/C#N)(=O)CCCCCCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings0Aromatic Rings0Rotatable Bonds17
 van der Waals
Molecular Volume
389.88Topological Polar
Surface Area
50.09Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP6.77Molar
Refractivity
101.13