Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01020030
Common NameTiglic acid (W)
Systematic Name2-methyl-2E-butenoic acid
Synonymsα,β-dimethyl acrylic acid; 2-Methyl-2-butenoic acid; (E)-2-methyl-Crotonic
acid
Exact Mass
100.0524 (neutral)    Calculate m/z:
FormulaC5H8O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
LIPIDBANK IDDFA0255
PubChem CID125468
KEGG IDC08279
HMDB IDHMDB0001470
CHEBI ID9592
InChIKeyUIERETOOQGIECD-ONEGZZNKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+
SMILESC(/C)(=C/C)\C(=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
107.36Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.04Molar
Refractivity
27.07