Structure database (LMSD)

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LM IDLMFA08010016
Common Nameacetoacetamide
Systematic Name3-oxobutanamide
Synonymsacetoacetic acid amide;acetylacetamide
Exact Mass
101.0477 (neutral)    Calculate m/z:
FormulaC4H7NO2
CategoryFatty Acyls [FA]
Main ClassFatty amides [FA08]
Sub ClassPrimary amides [FA0801]
Alternative ClassesOxo fatty acids[FA0106], Amino fatty acids[FA0110]
PubChem CID80077
CHEBI ID28515
InChIKeyGCPWJFKTWGFEHH-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7)
SMILESCC(=O)CC(N)=O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
101.06Topological Polar
Surface Area
60.16Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP-0.55Molar
Refractivity
24.49