Structure Database (LMSD)
Common Name
Octan-2-one
Systematic Name
Octan-2-one
Synonyms
3D model of Octan-2-one
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
ZPVFWPFBNIEHGJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
SMILES (Click to copy)
CC(=O)CCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
9
Rings
0
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
153.11
Topological Polar Surface Area
17.07
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
1
logP
2.55
Molar Refractivity
39.44
Admin
Created at
-
Updated at
-