Structure Database (LMSD)

Common Name
acetoacetamide
Systematic Name
3-oxobutanamide
Synonyms
  • acetoacetic acid amide
  • acetylacetamide
LM ID
LMFA08010016
Status
Active
Exact Mass
Calculate m/z
101.047679
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)
GCPWJFKTWGFEHH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7)
SMILES (Click to copy)
CC(=O)CC(N)=O

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 101.06
Topological Polar Surface Area 60.16
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP -0.55
Molar Refractivity 24.49

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Created at
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Updated at
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