2-(4-bromo-2-methylbut-2-enoxy)oxane

C10H17BrO2 — CID 54230879

IUPAC2-(4-bromo-2-methylbut-2-enoxy)oxane
SMILESCC(=CCBr)COC1CCCCO1
InChIInChI=1S/C10H17BrO2/c1-9(5-6-11)8-13-10-4-2-3-7-12-10/h5,10H,2-4,6-8H2,1H3
InChIKeyQJEHWHFVECKMGQ-UHFFFAOYSA-N
MW249.15 g/mol
LogP2.87
Rot. Bonds4

About 2-(4-bromo-2-methylbut-2-enoxy)oxane

2-(4-bromo-2-methylbut-2-enoxy)oxane (PubChem CID 54230879) has the molecular formula C10H17BrO2 and a molecular weight of 249.15 g/mol. Its IUPAC name is 2-(4-bromo-2-methylbut-2-enoxy)oxane.

Molecular Properties

Compound Name2-(4-bromo-2-methylbut-2-enoxy)oxane
PubChem CID54230879
Molecular FormulaC10H17BrO2
Molecular Weight249.15 g/mol
Exact Mass248.04
IUPAC Name2-(4-bromo-2-methylbut-2-enoxy)oxane
SMILESCC(=CCBr)COC1CCCCO1
InChIInChI=1S/C10H17BrO2/c1-9(5-6-11)8-13-10-4-2-3-7-12-10/h5,10H,2-4,6-8H2,1H3
InChIKeyQJEHWHFVECKMGQ-UHFFFAOYSA-N
XLogP2.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 52.87
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-bromo-2-methylbut-2-enoxy)oxane?
The IUPAC name of 2-(4-bromo-2-methylbut-2-enoxy)oxane (CID 54230879) is 2-(4-bromo-2-methylbut-2-enoxy)oxane.
What is the SMILES notation for 2-(4-bromo-2-methylbut-2-enoxy)oxane?
The canonical SMILES for 2-(4-bromo-2-methylbut-2-enoxy)oxane is CC(=CCBr)COC1CCCCO1.
What is the InChIKey of 2-(4-bromo-2-methylbut-2-enoxy)oxane?
The InChIKey is QJEHWHFVECKMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO2/c1-9(5-6-11)8-13-10-4-2-3-7-12-10/h5,10H,2-4,6-8H2,1H3.
What are the key properties of 2-(4-bromo-2-methylbut-2-enoxy)oxane?
2-(4-bromo-2-methylbut-2-enoxy)oxane has a molecular weight of 249.15 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylbut-2-enoxy)oxane is sourced from PubChem (CID 54230879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).