Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000038
Common Name6-Methyl-3E,5-heptadien-2-one
Systematic Name6-Methyl-3E,5-heptadien-2-one
Synonyms-
Exact Mass
124.0888 (neutral)    Calculate m/z:
FormulaC8H12O
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID5370101
InChIKeyKSKXSFZGARKWOW-GQCTYLIASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+
SMILESCC(=O)/C=C/C=C(\C)/C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
147.83Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP2.10Molar
Refractivity
39.25