Structure Database (LMSD)

O
Common Name
5-Methyl-3E-hexen-2-one
Systematic Name
5-Methyl-3E-hexen-2-one
Synonyms
LM ID
LMFA12000010
Formula
C7H12O
Exact Mass
Calculate m/z
112.088815
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)
IYMKNYVCXUEFJE-SNAWJCMRSA-N
InChi (Click to copy)
InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4+
SMILES (Click to copy)
CC(=O)/C=C/C(C)C

References

Other Databases

PubChem CID
5363140

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
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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