Structure Database (LMSD)

Common Name
4-Methyl-1-hexen-3-one
Systematic Name
4-Methyl-1-hexen-3-one
Synonyms
LM ID
LMFA12000084
Formula
C7H12O
Exact Mass
Calculate m/z
112.088815
Status
Curated
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)
PVBVVELBGISLBX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H12O/c1-4-6(3)7(8)5-2/h5-6H,2,4H2,1,3H3
SMILES (Click to copy)
C=CC(=O)C(C)CC

Other Databases

CHEBI ID
195666
PubChem CID
15724302

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 133.17
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 1.79
Molar Refractivity 34.66

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Created at
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Updated at
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