4-bromobut-2-enyl acetate

C6H9BrO2 — CID 54196002

IUPAC4-bromobut-2-enyl acetate
SMILESCC(=O)OCC=CCBr
InChIInChI=1S/C6H9BrO2/c1-6(8)9-5-3-2-4-7/h2-3H,4-5H2,1H3
InChIKeyPLVNKNJSSRLATA-UHFFFAOYSA-N
MW193.04 g/mol
LogP1.50
Rot. Bonds3

About 4-bromobut-2-enyl acetate

4-bromobut-2-enyl acetate (PubChem CID 54196002) has the molecular formula C6H9BrO2 and a molecular weight of 193.04 g/mol. Its IUPAC name is 4-bromobut-2-enyl acetate.

Molecular Properties

Compound Name4-bromobut-2-enyl acetate
PubChem CID54196002
Molecular FormulaC6H9BrO2
Molecular Weight193.04 g/mol
Exact Mass191.98
IUPAC Name4-bromobut-2-enyl acetate
SMILESCC(=O)OCC=CCBr
InChIInChI=1S/C6H9BrO2/c1-6(8)9-5-3-2-4-7/h2-3H,4-5H2,1H3
InChIKeyPLVNKNJSSRLATA-UHFFFAOYSA-N
XLogP1.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromobut-2-enyl acetate?
The IUPAC name of 4-bromobut-2-enyl acetate (CID 54196002) is 4-bromobut-2-enyl acetate.
What is the SMILES notation for 4-bromobut-2-enyl acetate?
The canonical SMILES for 4-bromobut-2-enyl acetate is CC(=O)OCC=CCBr.
What is the InChIKey of 4-bromobut-2-enyl acetate?
The InChIKey is PLVNKNJSSRLATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO2/c1-6(8)9-5-3-2-4-7/h2-3H,4-5H2,1H3.
What are the key properties of 4-bromobut-2-enyl acetate?
4-bromobut-2-enyl acetate has a molecular weight of 193.04 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobut-2-enyl acetate is sourced from PubChem (CID 54196002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).