Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000010
Common Name5-Methyl-3E-hexen-2-one
Systematic Name5-Methyl-3E-hexen-2-one
Synonyms-
Exact Mass
112.0888 (neutral)    Calculate m/z:
FormulaC7H12O
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID5363140
InChIKeyIYMKNYVCXUEFJE-SNAWJCMRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4+
SMILESCC(=O)/C=C/C(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
133.17Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP1.79Molar
Refractivity
34.66