Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000009
Common Name3E-octen-2-one
Systematic Name3E-octen-2-one
Synonyms(E)-3-Octen-2-one
Exact Mass
126.1045 (neutral)    Calculate m/z:
FormulaC8H14O
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID5363229
HMDB IDHMDB0033547
InChIKeyZCFOBLITZWHNNC-VOTSOKGWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+
SMILESCC(=O)/C=C/CCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
150.47Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP2.32Molar
Refractivity
39.35