Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01080018
Common Name6,6-dimethoxy-octanoic acid
Systematic Name6,6-dimethoxy-octanoic acid
SynonymsOctanoic acid, 6,6-dimethoxy-
Exact Mass
204.1362 (neutral)    Calculate m/z:
FormulaC10H20O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMethoxy fatty acids [FA0108]
PubChem CID131839788
PlantFA ID10764
InChIKeyWZGDVNUKZWUYBJ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C10H20O4/c1-4-10(13-2,14-3)8-6-5-7-9(11)12/h4-8H2,1-3H3,(H,11,12)
SMILESC(CCCCC(OC)(OC)CC)(=O)O
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms14Rings0Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
214.08Topological Polar
Surface Area
55.76Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP2.32Molar
Refractivity
53.66