Structure Database (LMSD)
Common Name
Diacetyl
Systematic Name
2,3-Butanedione
Synonyms
3D model of Diacetyl
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
QSJXEFYPDANLFS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
SMILES (Click to copy)
CC(=O)C(=O)C
References
Calculated Physicochemical Properties
Heavy Atoms
6
Rings
0
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
90.06
Topological Polar Surface Area
34.14
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
0.16
Molar Refractivity
21.36
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Created at
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Updated at
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