Structure Database (LMSD)

Common Name
4S-Methylhexan-3-one
Systematic Name
4S-Methylhexan-3-one
Synonyms
LM ID
LMFA12000079
Formula
C7H14O
Exact Mass
Calculate m/z
114.104465
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)
ULPMRIXXHGUZFA-LURJTMIESA-N
InChi (Click to copy)
InChI=1S/C7H14O/c1-4-6(3)7(8)5-2/h6H,4-5H2,1-3H3/t6-/m0/s1
SMILES (Click to copy)
CCC(=O)[C@@H](C)CC

Other Databases

CHEBI ID
195743
PubChem CID
12488850

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 135.81
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.01
Molar Refractivity 34.75

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Created at
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Updated at
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