Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01080033
Common Name7(S)-methoxy-dodedec-4E-enoic acid
Systematic Name7(S)-methoxy-dodedec-4E-enoic acid
Synonyms-
Exact Mass
228.1725 (neutral)    Calculate m/z:
FormulaC13H24O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMethoxy fatty acids [FA0108]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID-
InChIKeyKBMNVOKQUUZFOO-PZBABLGHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C13H24O3/c1-3-4-6-9-12(16-2)10-7-5-8-11-13(14)15/h5,7,12H,3-4,6,8-11H2,
1-2H3,(H,14,15)/b7-5+/t12-/m0/s1
SMILESC(CC)CC[C@H](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 Atoms16Rings0Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
254.55Topological Polar
Surface Area
46.53Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP3.68Molar
Refractivity
66.08