Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01050396
Common Name3-hydroxy-isovaleric acid
Systematic Name3-hydroxy-3-methyl-butanoic acid
Synonyms-
Exact Mass
118.0630 (neutral)    Calculate m/z:
FormulaC5H10O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroxy fatty acids [FA0105]
PubChem CID69362
HMDB IDHMDB0000754
InChIKeyAXFYFNCPONWUHW-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
SMILESC(=O)(O)CC(O)(C)C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
118.79Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP0.52Molar
Refractivity
29.06