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Acetoacetic acid

Athanor · official

C4H6O3 · 102.09 g/mol

IUPAC name: 3-oxobutanoic acid

Also called acetoacetate, ketone body, diacetic acid

Metabolites
Open in Athanor
The structure of Acetoacetic acid
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
3-oxobutanoic acid
Synonyms
acetoacetate, ketone body, diacetic acid
+ 36 more

3-oxobutanoic acid, 3-oxobutyric acid, beta-ketobutyric acid, Butanoic acid, 3-oxo-, 3-Ketobutyric acid, 3-oxo-butanoic acid, 3-ketobutanoic acid, 4ZI204Y1MC, CHEBI:15344, DTXSID00202441, RefChem:5508, DTXCID00124932, 3-ketobutyrate, Acetoacitic acid, acetylacetic acid, diacetate, 3-OXO-BUTYRIC ACID, 3-oxobutanate, 3-oxobutanoicacid, AAE, acetonecarboxylic acid, UNII-4ZI204Y1MC, 3-Oxobutyrate, lithium-acetoacetate, SCHEMBL6620, .ALPHA.-KETOBUTYRATE, SCHEMBL34581, ACETOACETIC ACID [MI], orb1983498, SCHEMBL6200478, SCHEMBL6757155, CHEMBL1230762, SCHEMBL13341499, WDJHALXBUFZDSR-UHFFFAOYSA-N, LMFA01060003, AKOS006241271

Molecular formula
C4H6O3
Empirical formula
C4H6O3
Molecular weight
102.09 g/mol
Exact mass
102.03169
CAS number
541-50-4
PubChem CID
96
Canonical SMILES
CC(=O)CC(=O)O
Isomeric SMILES
CC(=O)CC(=O)O
InChI
InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
InChIKey
WDJHALXBUFZDSR-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
7
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.5
H-bond donors
1
H-bond acceptors
2 computed here · PubChem 3
Rotatable bonds
2
TPSA (Ų)
54.4
Formal charge
0
XLogP3
-0.4 PubChem
Complexity
95 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C47.06%
  • H5.92%
  • O47.01%

Isotope pattern

100%102.0324.5%103.035104.036

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
0.05 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-0.37 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.25 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 102.09
  • log P ≤ 5 (Crippen): 0.05
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 2

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: 001Chemical, TargetMol, ChemShuttle.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  2. [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  5. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  6. ·Literature on PubChem

Data last updated 2026-10-14.