Structure Database (LMSD)
Common Name
diethyl acetic acid
Systematic Name
2-ethyl-butanoic acid
Synonyms
3D model of diethyl acetic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
OXQGTIUCKGYOAA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
SMILES (Click to copy)
CCC(CC)C(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
8
Rings
0
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
127.30
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
1.51
Molar Refractivity
31.71
Admin
Created at
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Updated at
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