Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000030
Common Name4-Methyl-3-penten-2-one
Systematic Name4-Methyl-3-penten-2-one
Synonyms-
Exact Mass
98.0732 (neutral)    Calculate m/z:
FormulaC6H10O
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID8858
HMDB IDHMDB0031563
InChIKeySHOJXDKTYKFBRD-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3
SMILESCC(=O)/C=C(\C)/C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
115.87Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP1.54Molar
Refractivity
30.11