Structure Database (LMSD)

Common Name
6-Methyl-2-hepten-4-one
Systematic Name
6-Methyl-2-hepten-4-one
Synonyms
LM ID
LMFA12000113
Status
Active
Exact Mass
Calculate m/z
126.104465
Formula
C8H14O
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
VJQKJGLHKJYTQM-SNAWJCMRSA-N
InChi (Click to copy)
InChI=1S/C8H14O/c1-4-5-8(9)6-7(2)3/h4-5,7H,6H2,1-3H3/b5-4+
SMILES (Click to copy)
C/C=C/C(=O)CC(C)C

References

Other Databases

PubChem CID
12502788

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 150.47
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.18
Molar Refractivity 39.28

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Created at
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Updated at
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