Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030039
Common Name6-lauroleic acid
Systematic Name6-dodecenoic acid
SynonymsC12:1n-6
Exact Mass
198.1620 (neutral)    Calculate m/z:
FormulaC12H22O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDBANK IDDFA0078
PubChem Compound ID (CID)5282731
InChIKeyZCEUIRJAEQQMMA-VOTSOKGWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7H,2-5,8-11H2,1H3,(H,13,1
4)/b7-6+
SMILESCCCCC/C=C/CCCCC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms14Rings0Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
228.46Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP3.77Molar
Refractivity
59.39