acetyl acetate

C4H5O3+ — CID 22983192

IUPACacetyl acetate
SMILES[CH2+]C(=O)OC(C)=O
InChIInChI=1S/C4H5O3/c1-3(5)7-4(2)6/h1H2,2H3/q+1
InChIKeyJCMHRDZCVQCTLU-UHFFFAOYSA-N
MW101.08 g/mol
LogP-0.09
Rot. Bonds

About acetyl acetate

acetyl acetate (PubChem CID 22983192) has the molecular formula C4H5O3+ and a molecular weight of 101.08 g/mol. Its IUPAC name is acetyl acetate.

Molecular Properties

Compound Nameacetyl acetate
PubChem CID22983192
Molecular FormulaC4H5O3+
Molecular Weight101.08 g/mol
Exact Mass101.02
IUPAC Nameacetyl acetate
SMILES[CH2+]C(=O)OC(C)=O
InChIInChI=1S/C4H5O3/c1-3(5)7-4(2)6/h1H2,2H3/q+1
InChIKeyJCMHRDZCVQCTLU-UHFFFAOYSA-N
XLogP-0.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.08
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate?
The IUPAC name of acetyl acetate (CID 22983192) is acetyl acetate.
What is the SMILES notation for acetyl acetate?
The canonical SMILES for acetyl acetate is [CH2+]C(=O)OC(C)=O.
What is the InChIKey of acetyl acetate?
The InChIKey is JCMHRDZCVQCTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5O3/c1-3(5)7-4(2)6/h1H2,2H3/q+1.
What are the key properties of acetyl acetate?
acetyl acetate has a molecular weight of 101.08 g/mol, XLogP of -0.09, 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 22983192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).