Structure database (LMSD)

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LM IDLMFA12000017
Common Name3E,5E-Octadien-2-one
Systematic Name3E,5E-Octadien-2-one
Synonyms-
Exact Mass
124.0888 (neutral)    Calculate m/z:
FormulaC8H12O
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID5352876
HMDB IDHMDB0032446
InChIKeyLWRKMRFJEUFXIB-YTXTXJHMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+
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SMILES
CC(=O)/C=C/C=C/CC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
147.83Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP2.10Molar
Refractivity
39.25