Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07010046
Common NameLauryl behenate
Systematic Namedodecanyl docosanoate
SynonymsWE(12:0/22:0); dodecyl docosanoate
Exact Mass
508.5219 (neutral)    Calculate m/z:
FormulaC34H68O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
AbbrevWE 34:0
PubChem CID22020494
InChIKeyIFLDFHHUUCVKNJ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34(35)36-33-31-29-27-25-14-12-10-8-6-4-2/h3-33H2,1-2H3
Click to highlight InChI
SMILES
O=C(CCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCC
Click to highlight SMILES
StatusActive
ReferencesStructural characterization of wax esters by electron ionization mass spectrometry
Klara Urbanova, Vladimir Vrkoslav, Irena Valterova, Martina Hakova, and Josef Cvacka
J. Lipid Res. 53:(1) 204-213 (2012)
Calculated physicochemical properties (?):
 Heavy Atoms36Rings0Aromatic Rings0Rotatable Bonds32
 van der Waals
Molecular Volume
611.70Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP12.56Molar
Refractivity
161.31