Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01170068
Common Name3E-methylglutaconic acid
Systematic Name3-methyl-2E-pentenedioic acid
Synonyms(E)-3-methylglutaconic acid
Exact Mass
144.0423 (neutral)    Calculate m/z:
FormulaC6H8O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassDicarboxylic acids [FA0117]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID1551553
HMDB IDHMDB0000522
CHEBI ID37245
InChIKeyWKRBKYFIJPGYQC-DUXPYHPUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
SMILESC(=C(/CC(O)=O)\C)\C(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms10Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
139.60Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP0.49Molar
Refractivity
33.65