Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01020071
Common NameIsobutyric acid (W)
Systematic Name2-methyl-propanoic acid
Synonyms-
Exact Mass
88.0524 (neutral)    Calculate m/z:
FormulaC4H8O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
LIPIDBANK IDDFA7039
PubChem Compound ID (CID)6590
KEGG IDC02632
HMDB IDHMDB01873
CHEBI ID16135
InChIKeyKQNPFQTWMSNSAP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
SMILESCC(C)C(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms6Rings0Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
92.70Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP0.73Molar
Refractivity
22.47    
logo LIPID MAPS is funded by a Wellcome Trust.