3-(4-bromobutoxy)oxetane

C7H13BrO2 — CID 21452209

IUPAC3-(4-bromobutoxy)oxetane
SMILESBrCCCCOC1COC1
InChIInChI=1S/C7H13BrO2/c8-3-1-2-4-10-7-5-9-6-7/h7H,1-6H2
InChIKeyVRUQRMLSDINDGD-UHFFFAOYSA-N
MW209.08 g/mol
LogP1.58
Rot. Bonds5

About 3-(4-bromobutoxy)oxetane

3-(4-bromobutoxy)oxetane (PubChem CID 21452209) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is 3-(4-bromobutoxy)oxetane.

Molecular Properties

Compound Name3-(4-bromobutoxy)oxetane
PubChem CID21452209
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Name3-(4-bromobutoxy)oxetane
SMILESBrCCCCOC1COC1
InChIInChI=1S/C7H13BrO2/c8-3-1-2-4-10-7-5-9-6-7/h7H,1-6H2
InChIKeyVRUQRMLSDINDGD-UHFFFAOYSA-N
XLogP1.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(4-bromobutoxy)oxetane?
The IUPAC name of 3-(4-bromobutoxy)oxetane (CID 21452209) is 3-(4-bromobutoxy)oxetane.
What is the SMILES notation for 3-(4-bromobutoxy)oxetane?
The canonical SMILES for 3-(4-bromobutoxy)oxetane is BrCCCCOC1COC1.
What is the InChIKey of 3-(4-bromobutoxy)oxetane?
The InChIKey is VRUQRMLSDINDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO2/c8-3-1-2-4-10-7-5-9-6-7/h7H,1-6H2.
What are the key properties of 3-(4-bromobutoxy)oxetane?
3-(4-bromobutoxy)oxetane has a molecular weight of 209.08 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobutoxy)oxetane is sourced from PubChem (CID 21452209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).