Structure Database (LMSD)
Common Name
n-valeryl acetic acid
Systematic Name
3-oxo-heptanoic acid
Synonyms
3D model of n-valeryl acetic 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)
PRRBQHNMYJRHFW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H12O3/c1-2-3-4-6(8)5-7(9)10/h2-5H2,1H3,(H,9,10)
SMILES (Click to copy)
C(CC)CC(=O)CC(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
10
Rings
0
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
150.75
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
1.22
Molar Refractivity
36.78
Admin
Created at
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Updated at
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