1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene

C₁₉H₂₉BrO — CID 66344495

About 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene

1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene (PubChem CID 66344495) has the molecular formula C₁₉H₂₉BrO and a molecular weight of 353.34 g/mol. Its IUPAC name is 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene.

Molecular Properties

• Compound Name: 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene
• PubChem CID: 66344495
• Molecular Formula: C₁₉H₂₉BrO
• Molecular Weight: 353.34 g/mol
• Exact Mass: 352.14
• IUPAC Name: 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene
• SMILES: CCC1(CC)C(Br)CC1Oc1ccc(C(C)(C)C)cc1C
• InChI: InChI=1S/C19H29BrO/c1-7-19(8-2)16(20)12-17(19)21-15-10-9-14(11-13(15)3)18(4,5)6/h9-11,16-17H,7-8,12H2,1-6H3
• InChIKey: YSMZELKRQWGQRJ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	353.34
LogP ≤ 5	6.01
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 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene?

The IUPAC name of 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene (CID 66344495) is 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene.

What is the SMILES notation for 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene?

The canonical SMILES for 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene is CCC1(CC)C(Br)CC1Oc1ccc(C(C)(C)C)cc1C.

What is the InChIKey of 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene?

The InChIKey is YSMZELKRQWGQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrO/c1-7-19(8-2)16(20)12-17(19)21-15-10-9-14(11-13(15)3)18(4,5)6/h9-11,16-17H,7-8,12H2,1-6H3.

What are the key properties of 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene?

1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene has a molecular weight of 353.34 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene is sourced from PubChem (CID 66344495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66344495 — identifiers, structure, computed properties (public domain)

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