1-Oxobut-3-en-2-yl acetate

C6H8O3 — CID 19812396

IUPAC1-oxobut-3-en-2-yl acetate
SMILESCC(=O)OC(C=C)C=O
InChIInChI=1S/C6H8O3/c1-3-6(4-7)9-5(2)8/h3-4,6H,1H2,2H3
InChIKeyNPWZJNGUJGYNBH-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.50
Rot. Bonds4

About 1-Oxobut-3-en-2-yl acetate

1-Oxobut-3-en-2-yl acetate (PubChem CID 19812396) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 1-oxobut-3-en-2-yl acetate.

Molecular Properties

Compound Name1-Oxobut-3-en-2-yl acetate
PubChem CID19812396
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name1-oxobut-3-en-2-yl acetate
SMILESCC(=O)OC(C=C)C=O
InChIInChI=1S/C6H8O3/c1-3-6(4-7)9-5(2)8/h3-4,6H,1H2,2H3
InChIKeyNPWZJNGUJGYNBH-UHFFFAOYSA-N
XLogP0.50
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity128

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-Oxobut-3-en-2-yl acetate?
The IUPAC name of 1-Oxobut-3-en-2-yl acetate (CID 19812396) is 1-oxobut-3-en-2-yl acetate.
What is the SMILES notation for 1-Oxobut-3-en-2-yl acetate?
The canonical SMILES for 1-Oxobut-3-en-2-yl acetate is CC(=O)OC(C=C)C=O.
What is the InChIKey of 1-Oxobut-3-en-2-yl acetate?
The InChIKey is NPWZJNGUJGYNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-3-6(4-7)9-5(2)8/h3-4,6H,1H2,2H3.
What are the key properties of 1-Oxobut-3-en-2-yl acetate?
1-Oxobut-3-en-2-yl acetate has a molecular weight of 128.13 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Oxobut-3-en-2-yl acetate is sourced from PubChem (CID 19812396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).