Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01170116
Common NameMesaconic acid
Systematic Name2-methyl-2E-butenedioic acid
Synonyms-
Exact Mass
130.0266 (neutral)    Calculate m/z:
FormulaC5H6O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassDicarboxylic acids [FA0117]
PubChem CID638129
HMDB IDHMDB0000749
InChIKeyHNEGQIOMVPPMNR-NSCUHMNNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
SMILESC(=O)(O)/C(/C)=C/C(O)=O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
122.30Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP0.10Molar
Refractivity
29.03