Structure Database (LMSD)

Common Name
2,3-Heptanedione
Systematic Name
2,3-Heptanedione
Synonyms
LM ID
LMFA12000013
Status
Active
Exact Mass
Calculate m/z
128.08373
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
FJPGAMCQJNLTJC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3
SMILES (Click to copy)
CC(=O)C(=O)CCCC

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

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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