acetyl acetate

C4H6O3 — CID 7918

IUPACacetyl acetate
SMILESCC(=O)OC(C)=O
InChIInChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3
InChIKeyWFDIJRYMOXRFFG-UHFFFAOYSA-N
MW102.09 g/mol
LogP0.10
Rot. Bonds

About acetyl acetate

acetyl acetate (PubChem CID 7918) has the molecular formula C4H6O3 and a molecular weight of 102.09 g/mol. Its IUPAC name is acetyl acetate.

Molecular Properties

Compound Nameacetyl acetate
PubChem CID7918
Molecular FormulaC4H6O3
Molecular Weight102.09 g/mol
Exact Mass102.03
IUPAC Nameacetyl acetate
SMILESCC(=O)OC(C)=O
InChIInChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3
InChIKeyWFDIJRYMOXRFFG-UHFFFAOYSA-N
XLogP0.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.09
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl Acetate
CID 8857
Propionic anhydride
CID 31263
[2H3]acetic anhydride
CID 2723966
Acetic anhydride-1,1'-13C2
CID 16213365
Ethyl acetate-2-13C
CID 10866261
Ethyl acetate-d8
CID 16213791
(~2~H_5_)Propanoic anhydride
CID 59152710
Ethyl acetate-1-13C
CID 12206859
Acetic anhydride-13C4,d6
CID 87229111
Ethyl acetate-1,2-13C2
CID 12206864
Acetic anhydride-13C4
CID 16213366
Acetic anhydride-2,2'-13c2,d6
CID 87228938

Frequently Asked Questions

What is the IUPAC name of acetyl acetate?
The IUPAC name of acetyl acetate (CID 7918) is acetyl acetate.
What is the SMILES notation for acetyl acetate?
The canonical SMILES for acetyl acetate is CC(=O)OC(C)=O.
What is the InChIKey of acetyl acetate?
The InChIKey is WFDIJRYMOXRFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3.
What are the key properties of acetyl acetate?
acetyl acetate has a molecular weight of 102.09 g/mol, XLogP of 0.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate is sourced from PubChem (CID 7918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).