Structure Database (LMSD)

Common Name
5-Methyl-5E-hepten-2-one
Systematic Name
5-Methyl-5E-hepten-2-one
Synonyms
LM ID
LMFA12000036
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)
UBAUYTYZPNZXIM-QPJJXVBHSA-N
InChi (Click to copy)
InChI=1S/C8H14O/c1-4-7(2)5-6-8(3)9/h4H,5-6H2,1-3H3/b7-4+
SMILES (Click to copy)
CC(=O)CC/C(/C)=C/C

Other Databases

CHEBI ID
195688
PubChem CID
12663436

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 150.47
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.32
Molar Refractivity 39.35

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Created at
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Updated at
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