Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01080028
Common Name12-methoxyeicosanoic acid
Systematic Name12-methoxyeicosanoic acid
Synonyms-
Exact Mass
342.3134 (neutral)    Calculate m/z:
FormulaC21H42O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMethoxy fatty acids [FA0108]
PubChem CID-
InChIKeyQUFONQHYWMNXPN-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H42O3/c1-3-4-5-6-11-14-17-20(24-2)18-15-12-9-7-8-10-13-16-19-21(22)2
3/h20H,3-19H2,1-2H3,(H,22,23)
SMILESC(CC)CCCCCC(OC)CCCCCCCCCCC(=O)O
StatusActive
ReferencesNew advances in the chemistry of methoxylated lipids. N. M. Carballeira. Progress in Lipid Research. Volume 41, Issue 6, November 2002, Pages 437-456.

https://www.sciencedirect.com/science/article/pii/S016378270200005X?via%3Dihub%3Dihub


Calculated physicochemical properties (?):
 Heavy Atoms24Rings0Aromatic Rings0Rotatable Bonds19
 van der Waals
Molecular Volume
395.59Topological Polar
Surface Area
46.53Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP7.02Molar
Refractivity
103.11