Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000022
Common Name3-Hydroxypentan-2-one
Systematic Name3-Hydroxypentan-2-one
Synonyms-
Exact Mass
102.0681 (neutral)    Calculate m/z:
FormulaC5H10O2
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID62484
HMDB IDHMDB0031516
InChIKeyHDKKRASBPHFULQ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C5H10O2/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3
SMILESCC(=O)C(O)CC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
110.00Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP0.63Molar
Refractivity
27.49