Structure Database (LMSD)

O
Common Name
4,5-Dimethyl-4-hexen-3-one
Systematic Name
4,5-Dimethyl-4-hexen-3-one
Synonyms
LM ID
LMFA12000237
Formula
Exact Mass
Calculate m/z
126.104465
Status
Active

Main

Classification

String Representations

InChiKey (Click to copy)
CDMNXIBTIAFPBU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H14O/c1-5-8(9)7(4)6(2)3/h5H2,1-4H3
SMILES (Click to copy)
CCC(=O)/C(/C)=C(\C)/C

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 150.47
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.32
Molar Refractivity 39.35

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Updated at
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