Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030194
Common NameIsocrotonic acid (W)
Systematic Name2Z-butenoic acid
Synonymscis-2-butenoic acid; C4:1n-2
Exact Mass
86.0368 (neutral)    Calculate m/z:
FormulaC4H6O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDBANK IDDFA0041
PubChem CID643792
HMDB IDHMDB0034439
InChIKeyLDHQCZJRKDOVOX-IHWYPQMZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-
SMILESC(=C/C)/C(=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms6Rings0Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
90.06Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP0.65Molar
Refractivity
22.45