4-(3-bromo-4-methylpentyl)oxane

C11H21BrO — CID 62385359

IUPAC4-(3-bromo-4-methylpentyl)oxane
SMILESCC(C)C(Br)CCC1CCOCC1
InChIInChI=1S/C11H21BrO/c1-9(2)11(12)4-3-10-5-7-13-8-6-10/h9-11H,3-8H2,1-2H3
InChIKeyYJLYCHJVZMXUJC-UHFFFAOYSA-N
MW249.19 g/mol
LogP3.61
Rot. Bonds4

About 4-(3-bromo-4-methylpentyl)oxane

4-(3-bromo-4-methylpentyl)oxane (PubChem CID 62385359) has the molecular formula C11H21BrO and a molecular weight of 249.19 g/mol. Its IUPAC name is 4-(3-bromo-4-methylpentyl)oxane.

Molecular Properties

Compound Name4-(3-bromo-4-methylpentyl)oxane
PubChem CID62385359
Molecular FormulaC11H21BrO
Molecular Weight249.19 g/mol
Exact Mass248.08
IUPAC Name4-(3-bromo-4-methylpentyl)oxane
SMILESCC(C)C(Br)CCC1CCOCC1
InChIInChI=1S/C11H21BrO/c1-9(2)11(12)4-3-10-5-7-13-8-6-10/h9-11H,3-8H2,1-2H3
InChIKeyYJLYCHJVZMXUJC-UHFFFAOYSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 53.61
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 4-(3-bromo-4-methylpentyl)oxane?
The IUPAC name of 4-(3-bromo-4-methylpentyl)oxane (CID 62385359) is 4-(3-bromo-4-methylpentyl)oxane.
What is the SMILES notation for 4-(3-bromo-4-methylpentyl)oxane?
The canonical SMILES for 4-(3-bromo-4-methylpentyl)oxane is CC(C)C(Br)CCC1CCOCC1.
What is the InChIKey of 4-(3-bromo-4-methylpentyl)oxane?
The InChIKey is YJLYCHJVZMXUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO/c1-9(2)11(12)4-3-10-5-7-13-8-6-10/h9-11H,3-8H2,1-2H3.
What are the key properties of 4-(3-bromo-4-methylpentyl)oxane?
4-(3-bromo-4-methylpentyl)oxane has a molecular weight of 249.19 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methylpentyl)oxane is sourced from PubChem (CID 62385359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).