3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane

C₁₈H₂₅BrO — CID 66344082

About 3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane

3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane (PubChem CID 66344082) has the molecular formula C₁₈H₂₅BrO and a molecular weight of 337.30 g/mol. Its IUPAC name is 3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane.

Molecular Properties

• Compound Name: 3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane
• PubChem CID: 66344082
• Molecular Formula: C₁₈H₂₅BrO
• Molecular Weight: 337.30 g/mol
• Exact Mass: 336.11
• IUPAC Name: 3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane
• SMILES: CCc1ccccc1OC1CC(Br)C12CCCCCC2
• InChI: InChI=1S/C18H25BrO/c1-2-14-9-5-6-10-15(14)20-17-13-16(19)18(17)11-7-3-4-8-12-18/h5-6,9-10,16-17H,2-4,7-8,11-13H2,1H3
• InChIKey: UNIUPCQOZRMDNZ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	337.30
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane?

The IUPAC name of 3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane (CID 66344082) is 3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane.

What is the SMILES notation for 3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane?

The canonical SMILES for 3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane is CCc1ccccc1OC1CC(Br)C12CCCCCC2.

What is the InChIKey of 3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane?

The InChIKey is UNIUPCQOZRMDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO/c1-2-14-9-5-6-10-15(14)20-17-13-16(19)18(17)11-7-3-4-8-12-18/h5-6,9-10,16-17H,2-4,7-8,11-13H2,1H3.

What are the key properties of 3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane?

3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane has a molecular weight of 337.30 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane is sourced from PubChem (CID 66344082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66344082 — identifiers, structure, computed properties (public domain)

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