Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01080012
Common Name7-methoxy-dodec-4-enoic acid
Systematic Name7-methoxy-4E-dodecenoic 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 CID10868060
InChIKeyKBMNVOKQUUZFOO-FNORWQNLSA-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+
SMILESCCCCCC(OC)C/C=C/CCC(=O)O
StatusActive
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