Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030078
Common Namecis-12-oleic acid
Systematic Name12Z-octadecenoic acid
Synonymscis-12-octadecenoic acid; C18:1n-6
Exact Mass
282.2559 (neutral)    Calculate m/z:
FormulaC18H34O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDBANK IDDFA0117
PubChem CID446285
PlantFA ID10449
InChIKeyOXEDXHIBHVMDST-SREVYHEPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7H,2-5,
8-17H2,1H3,(H,19,20)/b7-6-
SMILESC(CCCC/C=C\CCCCC)CCCCCC(=O)O
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
332.26Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP6.11Molar
Refractivity
87.09