Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000011
Common Name1-Octen-3-one
Systematic Name1-Octen-3-one
Synonyms-
Exact Mass
126.1045 (neutral)    Calculate m/z:
FormulaC8H14O
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID61346
HMDB IDHMDB0031309
InChIKeyKLTVSWGXIAYTHO-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3
SMILESC=CC(=O)CCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
150.47Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP2.32Molar
Refractivity
39.35