Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01170119
Common NameMethylsuccinic acid
Systematic Name2-methyl-butanedioic acid
Synonyms-
Exact Mass
132.0423 (neutral)    Calculate m/z:
FormulaC5H8O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassDicarboxylic acids [FA0117]
Alternative ClassesBranched fatty acids[FA0102]
PubChem CID10349
HMDB IDHMDB0001844
InChIKeyWXUAQHNMJWJLTG-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
SMILESC(=O)(O)C(C)CC(O)=O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
124.94Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP0.18Molar
Refractivity
29.05