Structure Database (LMSD)
Common Name
Heptan-2,5-dione
Systematic Name
Heptan-2,5-dione
Synonyms
3D model of Heptan-2,5-dione
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
HGRGPAAXHOTBAM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H12O2/c1-3-7(9)5-4-6(2)8/h3-5H2,1-2H3
SMILES (Click to copy)
CC(=O)CCC(=O)CC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
9
Rings
0
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
141.96
Topological Polar Surface Area
34.14
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
1.33
Molar Refractivity
35.21
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Created at
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Updated at
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