2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C₁₉H₄₀B₂O₄ — CID 162014377

About 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 162014377) has the molecular formula C₁₉H₄₀B₂O₄ and a molecular weight of 354.15 g/mol. Its IUPAC name is 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 162014377
• Molecular Formula: C₁₉H₄₀B₂O₄
• Molecular Weight: 354.15 g/mol
• Exact Mass: 354.31
• IUPAC Name: 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC(C)(C)B1OC(C)(C)C(C)(C)O1.CC1(C)COB(C(C)(C)C)OC1
• InChI: InChI=1S/C10H21BO2.C9H19BO2/c1-8(2,3)11-12-9(4,5)10(6,7)13-11;1-8(2,3)10-11-6-9(4,5)7-12-10/h1-7H3;6-7H2,1-5H3
• InChIKey: YTXCNUXOESWEKG-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.15
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 162014377) is 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)B1OC(C)(C)C(C)(C)O1.CC1(C)COB(C(C)(C)C)OC1.

What is the InChIKey of 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is YTXCNUXOESWEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BO2.C9H19BO2/c1-8(2,3)11-12-9(4,5)10(6,7)13-11;1-8(2,3)10-11-6-9(4,5)7-12-10/h1-7H3;6-7H2,1-5H3.

What are the key properties of 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 354.15 g/mol, XLogP of 5.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 162014377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162014377 — identifiers, structure, computed properties (public domain)

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