2-(4-bromobutyl)oxane

C9H17BrO — CID 11790746

IUPAC2-(4-bromobutyl)oxane
SMILESBrCCCCC1CCCCO1
InChIInChI=1S/C9H17BrO/c10-7-3-1-5-9-6-2-4-8-11-9/h9H,1-8H2
InChIKeyJWAALKYMMLPKOH-UHFFFAOYSA-N
MW221.14 g/mol
LogP3.12
Rot. Bonds4

About 2-(4-bromobutyl)oxane

2-(4-bromobutyl)oxane (PubChem CID 11790746) has the molecular formula C9H17BrO and a molecular weight of 221.14 g/mol. Its IUPAC name is 2-(4-bromobutyl)oxane.

Molecular Properties

Compound Name2-(4-bromobutyl)oxane
PubChem CID11790746
Molecular FormulaC9H17BrO
Molecular Weight221.14 g/mol
Exact Mass220.05
IUPAC Name2-(4-bromobutyl)oxane
SMILESBrCCCCC1CCCCO1
InChIInChI=1S/C9H17BrO/c10-7-3-1-5-9-6-2-4-8-11-9/h9H,1-8H2
InChIKeyJWAALKYMMLPKOH-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutyl)oxane?
The IUPAC name of 2-(4-bromobutyl)oxane (CID 11790746) is 2-(4-bromobutyl)oxane.
What is the SMILES notation for 2-(4-bromobutyl)oxane?
The canonical SMILES for 2-(4-bromobutyl)oxane is BrCCCCC1CCCCO1.
What is the InChIKey of 2-(4-bromobutyl)oxane?
The InChIKey is JWAALKYMMLPKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO/c10-7-3-1-5-9-6-2-4-8-11-9/h9H,1-8H2.
What are the key properties of 2-(4-bromobutyl)oxane?
2-(4-bromobutyl)oxane has a molecular weight of 221.14 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)oxane is sourced from PubChem (CID 11790746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).