Structure Database (LMSD)

Common Name
6-Methyl-5-hepten-2-one
Systematic Name
6-Methyl-5-hepten-2-one
Synonyms
LM ID
LMFA12000039
Formula
C8H14O
Exact Mass
Calculate m/z
126.104465
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

String Representations

InChiKey (Click to copy)
UHEPJGULSIKKTP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
SMILES (Click to copy)
CC(=O)CC/C=C(\C)/C

Other Databases

KEGG ID
C07287
HMDB ID
HMDB0035915
CHEBI ID
16310
PubChem CID
9862
PDB ID
0VT

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 2.32
Molar Refractivity 39.35

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Created at
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Updated at
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