Structure database (LMSD)

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LM IDLMFA07030001
Common Name1,3-di-(octadec-9Z-enoyl)-(1-cyano-2-methylene-propane-1,3-diol)
Systematic Name1,3-di-(octadec-9Z-enoyl)-(1-cyano-2-methylene-propane-1,3-diol)
Synonyms-
Exact Mass
641.5383 (neutral)    Calculate m/z:
FormulaC41H71NO4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassCyano esters [FA0703]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID5282278
InChIKeyXGMYKLVNSJNGSZ-AUYXYSRISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C41H71NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(43)45-37-3
8(3)39(36-42)46-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39H,
3-17,22-35,37H2,1-2H3/b20-18-,21-19-
SMILESO(CC(=C)C(OC(CCCCCCC/C=C\CCCCCCCC)=O)C#N)C(CCCCCCC/C=C\CCCCCCCC)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms46Rings0Aromatic Rings0Rotatable Bonds36
 van der Waals
Molecular Volume
745.54Topological Polar
Surface Area
76.39Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP13.17Molar
Refractivity
195.50