Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000028
Common Name3E-pentene-2-one
Systematic Name3E-pentene-2-one
Synonyms-
Exact Mass
84.0575 (neutral)    Calculate m/z:
FormulaC5H8O
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID637920
HMDB IDHMDB0001184
InChIKeyLABTWGUMFABVFG-ONEGZZNKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+
SMILESCC(=O)/C=C/C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms6Rings0Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
98.57Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP1.15Molar
Refractivity
25.49