Structure Database (LMSD)

Common Name
6-Methyl-3E,5-heptadien-2-one
Systematic Name
6-Methyl-3E,5-heptadien-2-one
Synonyms
LM ID
LMFA12000038
Formula
C8H12O
Exact Mass
Calculate m/z
124.088815
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
KSKXSFZGARKWOW-GQCTYLIASA-N
InChi (Click to copy)
InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+
SMILES (Click to copy)
CC(=O)/C=C/C=C(\C)/C

Other Databases

CHEBI ID
195676
PubChem CID
5370101

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 147.83
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.10
Molar Refractivity 39.25

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Created at
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Updated at
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