Structure Database (LMSD)

Common Name
3-Hepten-2-one
Systematic Name
3-Hepten-2-one
Synonyms
LM ID
LMFA12000103
Status
Active
Exact Mass
Calculate m/z
112.088815
Formula
C7H12O
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

String Representations

InChiKey (Click to copy)
JHHZQADGLDKIPM-AATRIKPKSA-N
InChi (Click to copy)
InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+
SMILES (Click to copy)
CC(=O)/C=C/CCC

References

Other Databases

HMDB ID
HMDB0031486
CHEBI ID
169242
PubChem CID
5364578

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

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Updated at
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