Structure Database (LMSD)

O
Common Name
4,6-Dimethyl-4E-hepten-3-one
Systematic Name
4,6-Dimethyl-4E-hepten-3-one
Synonyms
LM ID
LMFA12000094
Formula
C9H16O
Exact Mass
Calculate m/z
140.120115
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)
VUMJIHQXYKJTLT-SOFGYWHQSA-N
InChi (Click to copy)
InChI=1S/C9H16O/c1-5-9(10)8(4)6-7(2)3/h6-7H,5H2,1-4H3/b8-6+
SMILES (Click to copy)
CCC(=O)/C(/C)=C/C(C)C

References

Other Databases

PubChem CID
14917475

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 167.77
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.57
Molar Refractivity 43.89

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Created at
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Updated at
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