Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01050014
Common Name5-hydroxy caproic acid
Systematic Name5-hydroxy-hexanoic acid
Synonyms-
Exact Mass
132.0786 (neutral)    Calculate m/z:
FormulaC6H12O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroxy fatty acids [FA0105]
LIPIDBANK IDDFA0280
PubChem CID170748
HMDB IDHMDB0000525
InChIKeyYDCRNMJQROAWFT-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H12O3/c1-5(7)3-2-4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
SMILESC(CC(O)C)CC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
136.09Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP0.91Molar
Refractivity
33.68