Structure Database (LMSD)

Common Name
5-Methylheptan-2-one
Systematic Name
5-Methylheptan-2-one
Synonyms
LM ID
LMFA12000050
Formula
C8H16O
Exact Mass
Calculate m/z
128.120115
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)
WYDAUGNQLUXTFB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O/c1-4-7(2)5-6-8(3)9/h7H,4-6H2,1-3H3
SMILES (Click to copy)
CC(=O)CCC(C)CC

Other Databases

CHEBI ID
195863
PubChem CID
28965

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 153.11
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.40
Molar Refractivity 39.37

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Created at
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Updated at
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