4-(3-bromohexyl)oxane

C11H21BrO — CID 62385175

IUPAC4-(3-bromohexyl)oxane
SMILESCCCC(Br)CCC1CCOCC1
InChIInChI=1S/C11H21BrO/c1-2-3-11(12)5-4-10-6-8-13-9-7-10/h10-11H,2-9H2,1H3
InChIKeyCUFXDOYWGRIJGK-UHFFFAOYSA-N
MW249.19 g/mol
LogP3.76
Rot. Bonds5

About 4-(3-bromohexyl)oxane

4-(3-bromohexyl)oxane (PubChem CID 62385175) has the molecular formula C11H21BrO and a molecular weight of 249.19 g/mol. Its IUPAC name is 4-(3-bromohexyl)oxane.

Molecular Properties

Compound Name4-(3-bromohexyl)oxane
PubChem CID62385175
Molecular FormulaC11H21BrO
Molecular Weight249.19 g/mol
Exact Mass248.08
IUPAC Name4-(3-bromohexyl)oxane
SMILESCCCC(Br)CCC1CCOCC1
InChIInChI=1S/C11H21BrO/c1-2-3-11(12)5-4-10-6-8-13-9-7-10/h10-11H,2-9H2,1H3
InChIKeyCUFXDOYWGRIJGK-UHFFFAOYSA-N
XLogP3.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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 4-(3-bromohexyl)oxane?
The IUPAC name of 4-(3-bromohexyl)oxane (CID 62385175) is 4-(3-bromohexyl)oxane.
What is the SMILES notation for 4-(3-bromohexyl)oxane?
The canonical SMILES for 4-(3-bromohexyl)oxane is CCCC(Br)CCC1CCOCC1.
What is the InChIKey of 4-(3-bromohexyl)oxane?
The InChIKey is CUFXDOYWGRIJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO/c1-2-3-11(12)5-4-10-6-8-13-9-7-10/h10-11H,2-9H2,1H3.
What are the key properties of 4-(3-bromohexyl)oxane?
4-(3-bromohexyl)oxane has a molecular weight of 249.19 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromohexyl)oxane is sourced from PubChem (CID 62385175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).