Structure Database (LMSD)
Common Name
3-keto-n-caproic acid
Systematic Name
3-oxo-hexanoic acid
Synonyms
3D model of 3-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)
BDCLDNALSPBWPQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)
SMILES (Click to copy)
C(C)CC(=O)CC(=O)O
Other Databases
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
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Created at
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Updated at
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