2-(3-bromo-4,4-dimethylpentyl)oxolane

C11H21BrO — CID 62550529

IUPAC2-(3-bromo-4,4-dimethylpentyl)oxolane
SMILESCC(C)(C)C(Br)CCC1CCCO1
InChIInChI=1S/C11H21BrO/c1-11(2,3)10(12)7-6-9-5-4-8-13-9/h9-10H,4-8H2,1-3H3
InChIKeyKNGCZXKRAGUWOD-UHFFFAOYSA-N
MW249.19 g/mol
LogP3.76
Rot. Bonds3

About 2-(3-bromo-4,4-dimethylpentyl)oxolane

2-(3-bromo-4,4-dimethylpentyl)oxolane (PubChem CID 62550529) has the molecular formula C11H21BrO and a molecular weight of 249.19 g/mol. Its IUPAC name is 2-(3-bromo-4,4-dimethylpentyl)oxolane.

Molecular Properties

Compound Name2-(3-bromo-4,4-dimethylpentyl)oxolane
PubChem CID62550529
Molecular FormulaC11H21BrO
Molecular Weight249.19 g/mol
Exact Mass248.08
IUPAC Name2-(3-bromo-4,4-dimethylpentyl)oxolane
SMILESCC(C)(C)C(Br)CCC1CCCO1
InChIInChI=1S/C11H21BrO/c1-11(2,3)10(12)7-6-9-5-4-8-13-9/h9-10H,4-8H2,1-3H3
InChIKeyKNGCZXKRAGUWOD-UHFFFAOYSA-N
XLogP3.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 53.76
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-(3-bromo-4,4-dimethylpentyl)oxolane?
The IUPAC name of 2-(3-bromo-4,4-dimethylpentyl)oxolane (CID 62550529) is 2-(3-bromo-4,4-dimethylpentyl)oxolane.
What is the SMILES notation for 2-(3-bromo-4,4-dimethylpentyl)oxolane?
The canonical SMILES for 2-(3-bromo-4,4-dimethylpentyl)oxolane is CC(C)(C)C(Br)CCC1CCCO1.
What is the InChIKey of 2-(3-bromo-4,4-dimethylpentyl)oxolane?
The InChIKey is KNGCZXKRAGUWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO/c1-11(2,3)10(12)7-6-9-5-4-8-13-9/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-(3-bromo-4,4-dimethylpentyl)oxolane?
2-(3-bromo-4,4-dimethylpentyl)oxolane has a molecular weight of 249.19 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4,4-dimethylpentyl)oxolane is sourced from PubChem (CID 62550529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).