Structure Database (LMSD)

Common Name
3-Hepten-2-one
Systematic Name
3-Hepten-2-one
Synonyms
LM ID
LMFA12000103
Formula
C7H12O
Exact Mass
Calculate m/z
112.088815
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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

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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Created at
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Updated at
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