Structure Database (LMSD)
Common Name
2-keto-n-caproic acid
Systematic Name
2-oxo-hexanoic acid
Synonyms
3D model of 2-keto-n-caproic 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)
XNIHZNNZJHYHLC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)
SMILES (Click to copy)
C(C)CCC(=O)C(=O)O
Other Databases
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
DFA0391
PubChem CID
PDB ID
Calculated Physicochemical Properties
Heavy Atoms
9
Rings
0
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
133.45
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
0.83
Molar Refractivity
32.17
Admin
Created at
-
Updated at
-