Structure Database (LMSD)

O
Common Name
3-Methyloctan-2-one
Systematic Name
3-Methyloctan-2-one
Synonyms
LM ID
LMFA12000126
Formula
C9H18O
Exact Mass
Calculate m/z
142.135765
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
XSWHAOGCTCBDIT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O/c1-4-5-6-7-8(2)9(3)10/h8H,4-7H2,1-3H3
SMILES (Click to copy)
CC(=O)C(C)CCCCC

References

Other Databases

CHEBI ID
179614
PubChem CID
22511

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 170.41
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.79
Molar Refractivity 43.99

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Created at
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Updated at
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