Structure Database (LMSD)

Common Name
4-Methyl-6-hepten-3-one
Systematic Name
4-Methyl-6-hepten-3-one
Synonyms
LM ID
LMFA12000108
Formula
C8H14O
Exact Mass
Calculate m/z
126.104465
Status
Curated
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)
AOXNCUPDNCMHRX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H14O/c1-4-6-7(3)8(9)5-2/h4,7H,1,5-6H2,2-3H3
SMILES (Click to copy)
CCC(=O)C(C)CC=C

Other Databases

CHEBI ID
195685
PubChem CID
117297

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 150.47
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.18
Molar Refractivity 39.28

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Created at
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Updated at
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