Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000036
Common Name5-Methyl-5E-hepten-2-one
Systematic Name5-Methyl-5E-hepten-2-one
Synonyms-
Exact Mass
126.1045 (neutral)    Calculate m/z:
FormulaC8H14O
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID12663436
InChIKeyUBAUYTYZPNZXIM-QPJJXVBHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C8H14O/c1-4-7(2)5-6-8(3)9/h4H,5-6H2,1-3H3/b7-4+
SMILESCC(=O)CC/C(/C)=C/C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
150.47Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP2.32Molar
Refractivity
39.35