Structure Database (LMSD)

Common Name
4S-Methylheptan-3-one
Systematic Name
4S-Methylheptan-3-one
Synonyms
LM ID
LMFA12000092
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)
MVLRILUUXLBENA-ZETCQYMHSA-N
InChi (Click to copy)
InChI=1S/C8H16O/c1-4-6-7(3)8(9)5-2/h7H,4-6H2,1-3H3/t7-/m0/s1
SMILES (Click to copy)
CCC(=O)[C@@H](C)CCC

Other Databases

CHEBI ID
195860
PubChem CID
11457703

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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