2-(4-bromo-3-methylbutyl)oxolane

C9H17BrO — CID 64670594

IUPAC2-(4-bromo-3-methylbutyl)oxolane
SMILESCC(CBr)CCC1CCCO1
InChIInChI=1S/C9H17BrO/c1-8(7-10)4-5-9-3-2-6-11-9/h8-9H,2-7H2,1H3
InChIKeyHQTNCSKWLFXGSZ-UHFFFAOYSA-N
MW221.14 g/mol
LogP2.98
Rot. Bonds4

About 2-(4-bromo-3-methylbutyl)oxolane

2-(4-bromo-3-methylbutyl)oxolane (PubChem CID 64670594) has the molecular formula C9H17BrO and a molecular weight of 221.14 g/mol. Its IUPAC name is 2-(4-bromo-3-methylbutyl)oxolane.

Molecular Properties

Compound Name2-(4-bromo-3-methylbutyl)oxolane
PubChem CID64670594
Molecular FormulaC9H17BrO
Molecular Weight221.14 g/mol
Exact Mass220.05
IUPAC Name2-(4-bromo-3-methylbutyl)oxolane
SMILESCC(CBr)CCC1CCCO1
InChIInChI=1S/C9H17BrO/c1-8(7-10)4-5-9-3-2-6-11-9/h8-9H,2-7H2,1H3
InChIKeyHQTNCSKWLFXGSZ-UHFFFAOYSA-N
XLogP2.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylbutyl)oxolane?
The IUPAC name of 2-(4-bromo-3-methylbutyl)oxolane (CID 64670594) is 2-(4-bromo-3-methylbutyl)oxolane.
What is the SMILES notation for 2-(4-bromo-3-methylbutyl)oxolane?
The canonical SMILES for 2-(4-bromo-3-methylbutyl)oxolane is CC(CBr)CCC1CCCO1.
What is the InChIKey of 2-(4-bromo-3-methylbutyl)oxolane?
The InChIKey is HQTNCSKWLFXGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO/c1-8(7-10)4-5-9-3-2-6-11-9/h8-9H,2-7H2,1H3.
What are the key properties of 2-(4-bromo-3-methylbutyl)oxolane?
2-(4-bromo-3-methylbutyl)oxolane has a molecular weight of 221.14 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylbutyl)oxolane is sourced from PubChem (CID 64670594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).