2-oxobut-3-enyl acetate

C6H8O3 — CID 3574547

IUPAC2-oxobut-3-enyl acetate
SMILESC=CC(=O)COC(C)=O
InChIInChI=1S/C6H8O3/c1-3-6(8)4-9-5(2)7/h3H,1,4H2,2H3
InChIKeyGZNCCNHJQSRXNU-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.30
Rot. Bonds3

About 2-oxobut-3-enyl acetate

2-oxobut-3-enyl acetate (PubChem CID 3574547) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 2-oxobut-3-enyl acetate.

Molecular Properties

Compound Name2-oxobut-3-enyl acetate
PubChem CID3574547
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name2-oxobut-3-enyl acetate
SMILESC=CC(=O)COC(C)=O
InChIInChI=1S/C6H8O3/c1-3-6(8)4-9-5(2)7/h3H,1,4H2,2H3
InChIKeyGZNCCNHJQSRXNU-UHFFFAOYSA-N
XLogP0.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxobut-3-enyl acetate?
The IUPAC name of 2-oxobut-3-enyl acetate (CID 3574547) is 2-oxobut-3-enyl acetate.
What is the SMILES notation for 2-oxobut-3-enyl acetate?
The canonical SMILES for 2-oxobut-3-enyl acetate is C=CC(=O)COC(C)=O.
What is the InChIKey of 2-oxobut-3-enyl acetate?
The InChIKey is GZNCCNHJQSRXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-3-6(8)4-9-5(2)7/h3H,1,4H2,2H3.
What are the key properties of 2-oxobut-3-enyl acetate?
2-oxobut-3-enyl acetate has a molecular weight of 128.13 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobut-3-enyl acetate is sourced from PubChem (CID 3574547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).