Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01080032
Common Name7-methoxy-hexadec-(4E,8E)-dienoic acid
Systematic Name7-methoxy-hexadec-(4E,8E)-dienoic acid
Synonyms-
Exact Mass
282.2195 (neutral)    Calculate m/z:
FormulaC17H30O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMethoxy fatty acids [FA0108]
PubChem CID-
InChIKeySDZZDAKRASOOBC-HOJJKJLFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H30O3/c1-3-4-5-6-7-8-10-13-16(20-2)14-11-9-12-15-17(18)19/h9-11,13,1
6H,3-8,12,14-15H2,1-2H3,(H,18,19)/b11-9+,13-10+
SMILESC(CCCC)CC/C=C/C(OC)C/C=C/CCC(=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 Atoms20Rings0Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
321.11Topological Polar
Surface Area
46.53Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.02Molar
Refractivity
84.45