3-bromo-4-(3-methylbutoxy)oxolane

C9H17BrO2 — CID 114772954

IUPAC3-bromo-4-(3-methylbutoxy)oxolane
SMILESCC(C)CCOC1COCC1Br
InChIInChI=1S/C9H17BrO2/c1-7(2)3-4-12-9-6-11-5-8(9)10/h7-9H,3-6H2,1-2H3
InChIKeyIQLFLOUJXUHYEN-UHFFFAOYSA-N
MW237.14 g/mol
LogP2.21
Rot. Bonds4

About 3-bromo-4-(3-methylbutoxy)oxolane

3-bromo-4-(3-methylbutoxy)oxolane (PubChem CID 114772954) has the molecular formula C9H17BrO2 and a molecular weight of 237.14 g/mol. Its IUPAC name is 3-bromo-4-(3-methylbutoxy)oxolane.

Molecular Properties

Compound Name3-bromo-4-(3-methylbutoxy)oxolane
PubChem CID114772954
Molecular FormulaC9H17BrO2
Molecular Weight237.14 g/mol
Exact Mass236.04
IUPAC Name3-bromo-4-(3-methylbutoxy)oxolane
SMILESCC(C)CCOC1COCC1Br
InChIInChI=1S/C9H17BrO2/c1-7(2)3-4-12-9-6-11-5-8(9)10/h7-9H,3-6H2,1-2H3
InChIKeyIQLFLOUJXUHYEN-UHFFFAOYSA-N
XLogP2.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-bromo-4-(3-methylbutoxy)oxolane?
The IUPAC name of 3-bromo-4-(3-methylbutoxy)oxolane (CID 114772954) is 3-bromo-4-(3-methylbutoxy)oxolane.
What is the SMILES notation for 3-bromo-4-(3-methylbutoxy)oxolane?
The canonical SMILES for 3-bromo-4-(3-methylbutoxy)oxolane is CC(C)CCOC1COCC1Br.
What is the InChIKey of 3-bromo-4-(3-methylbutoxy)oxolane?
The InChIKey is IQLFLOUJXUHYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO2/c1-7(2)3-4-12-9-6-11-5-8(9)10/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-bromo-4-(3-methylbutoxy)oxolane?
3-bromo-4-(3-methylbutoxy)oxolane has a molecular weight of 237.14 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-methylbutoxy)oxolane is sourced from PubChem (CID 114772954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).