Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000075
Common NamePentane-2,4-dione
Systematic NamePentane-2,4-dione
Synonyms-
Exact Mass
100.0524 (neutral)    Calculate m/z:
FormulaC5H8O2
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID31261
HMDB IDHMDB0031648
InChIKeyYRKCREAYFQTBPV-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
SMILESCC(=O)CC(=O)C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
107.36Topological Polar
Surface Area
34.14Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP0.55Molar
Refractivity
25.98