Structure Database (LMSD)

Common Name
3E,5E-Octadien-2-one
Systematic Name
3E,5E-Octadien-2-one
Synonyms
LM ID
LMFA12000017
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)
LWRKMRFJEUFXIB-YTXTXJHMSA-N
InChi (Click to copy)
InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+
SMILES (Click to copy)
CC(=O)/C=C/C=C/CC

Other Databases

HMDB ID
HMDB0032446
CHEBI ID
191436
PubChem CID
5352876

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
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

Admin

Created at
-
Updated at
-