Structure Database (LMSD)
Common Name
6-keto-n-caprylic acid
Systematic Name
6-oxo-octanoic acid
Synonyms
3D model of 6-keto-n-caprylic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
PUOYTVHCFIDKJM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H14O3/c1-2-7(9)5-3-4-6-8(10)11/h2-6H2,1H3,(H,10,11)
SMILES (Click to copy)
C(C(=O)CC)CCCC(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
11
Rings
0
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
168.05
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
1.61
Molar Refractivity
41.40
Admin
Created at
-
Updated at
-