Structure Database (LMSD)

Common Name
Heptan-4-one
Systematic Name
Heptan-4-one
Synonyms
LM ID
LMFA12000118
Status
Active
Exact Mass
Calculate m/z
114.104465
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)
HCFAJYNVAYBARA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3
SMILES (Click to copy)
CCCC(=O)CCC

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 135.81
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.16
Molar Refractivity 34.82

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Created at
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Updated at
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