Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01170011
Common Name3-methyl-dodecanedioic acid
Systematic Name3-methyl-dodecanedioic acid
Synonyms-
Exact Mass
244.1675 (neutral)    Calculate m/z:
FormulaC13H24O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassDicarboxylic acids [FA0117]
Alternative ClassesBranched fatty acids[FA0102]
LIPIDAT ID5138
PubChem CID9543655
InChIKeyLFRDJQLRELTNCX-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C13H24O4/c1-11(10-13(16)17)8-6-4-2-3-5-7-9-12(14)15/h11H,2-10H2,1H3,(H,
14,15)(H,16,17)
SMILESC(CC(C)CCCCCCCCC(=O)O)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms17Rings0Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
263.34Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP3.30Molar
Refractivity
65.99