Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000103
Common Name3-Hepten-2-one
Systematic Name3-Hepten-2-one
Synonyms-
Exact Mass
112.0888 (neutral)    Calculate m/z:
FormulaC7H12O
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID5364578
HMDB IDHMDB0031486
InChIKeyJHHZQADGLDKIPM-AATRIKPKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+
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SMILES
CC(=O)/C=C/CCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
133.17Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP1.93Molar
Refractivity
34.73