Structure Database (LMSD)

Common Name
5-Methylhexan-3-one
Systematic Name
5-Methylhexan-3-one
Synonyms
LM ID
LMFA12000088
Status
Active
Exact Mass
Calculate m/z
114.104465
Formula
C7H14O
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

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

String Representations

InChiKey (Click to copy)
DXVYLFHTJZWTRF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3
SMILES (Click to copy)
CCC(=O)CC(C)C

References

Other Databases

HMDB ID
HMDB0005841
CHEBI ID
89209
PubChem CID
12187

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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Updated at
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