Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA12000103
Common Name	3-Hepten-2-one
Systematic Name	3-Hepten-2-one
Synonyms	-
Exact Mass	112.0888 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C7H12O
Category	Fatty Acyls [FA]
Main Class	Oxygenated hydrocarbons [FA12]
Sub Class	-
PubChem CID	5364578
HMDB ID	HMDB0031486
InChIKey	JHHZQADGLDKIPM-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+ Click to highlight InChI
SMILES	CC(=O)/C=C/CCC Click to highlight SMILES
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 8 Rings 0 Aromatic Rings 0 Rotatable Bonds 3   van der Waals Molecular Volume 133.17 Topological Polar Surface Area 17.07 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 1   logP 1.93 Molar Refractivity 34.73