Structure Database (LMSD)

Common Name
4-Methyl-4E-hepten-3-one
Systematic Name
4-Methyl-4E-hepten-3-one
Synonyms
LM ID
LMFA12000095
Formula
C8H14O
Exact Mass
Calculate m/z
126.104465
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)
BDBHRHLQMIKKIB-VOTSOKGWSA-N
InChi (Click to copy)
InChI=1S/C8H14O/c1-4-6-7(3)8(9)5-2/h6H,4-5H2,1-3H3/b7-6+
SMILES (Click to copy)
CCC(=O)/C(/C)=C/CC

Other Databases

CHEBI ID
195686
PubChem CID
5362893

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

Admin

Created at
-
Updated at
-