Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030040
Common Name7-lauroleic acid
Systematic Name7-dodecenoic acid
SynonymsC12:1n-5
Exact Mass
198.1620 (neutral)    Calculate m/z:
FormulaC12H22O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDBANK IDDFA0079
PubChem CID5282732
InChIKeyMZNHSVOKYCWLPQ-AATRIKPKSA-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/h5-6H,2-4,7-11H2,1H3,(H,13,1
4)/b6-5+
SMILESC(CC)C/C=C/CCCCCC(=O)O
MS Spectra-     
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