2-(4-bromobut-2-enoxy)oxane

C9H15BrO2 — CID 70373559

IUPAC2-(4-bromobut-2-enoxy)oxane
SMILESBrCC=CCOC1CCCCO1
InChIInChI=1S/C9H15BrO2/c10-6-2-4-8-12-9-5-1-3-7-11-9/h2,4,9H,1,3,5-8H2
InChIKeyNOWBIURAZDJCSH-UHFFFAOYSA-N
MW235.12 g/mol
LogP2.48
Rot. Bonds4

About 2-(4-bromobut-2-enoxy)oxane

2-(4-bromobut-2-enoxy)oxane (PubChem CID 70373559) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is 2-(4-bromobut-2-enoxy)oxane.

Molecular Properties

Compound Name2-(4-bromobut-2-enoxy)oxane
PubChem CID70373559
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Name2-(4-bromobut-2-enoxy)oxane
SMILESBrCC=CCOC1CCCCO1
InChIInChI=1S/C9H15BrO2/c10-6-2-4-8-12-9-5-1-3-7-11-9/h2,4,9H,1,3,5-8H2
InChIKeyNOWBIURAZDJCSH-UHFFFAOYSA-N
XLogP2.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.48
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 2-(4-bromobut-2-enoxy)oxane?
The IUPAC name of 2-(4-bromobut-2-enoxy)oxane (CID 70373559) is 2-(4-bromobut-2-enoxy)oxane.
What is the SMILES notation for 2-(4-bromobut-2-enoxy)oxane?
The canonical SMILES for 2-(4-bromobut-2-enoxy)oxane is BrCC=CCOC1CCCCO1.
What is the InChIKey of 2-(4-bromobut-2-enoxy)oxane?
The InChIKey is NOWBIURAZDJCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO2/c10-6-2-4-8-12-9-5-1-3-7-11-9/h2,4,9H,1,3,5-8H2.
What are the key properties of 2-(4-bromobut-2-enoxy)oxane?
2-(4-bromobut-2-enoxy)oxane has a molecular weight of 235.12 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobut-2-enoxy)oxane is sourced from PubChem (CID 70373559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).