2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;tert-butyl(methyl)borinic acid;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C24H53B3O5 — CID 159414646

About 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;tert-butyl(methyl)borinic acid;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;tert-butyl(methyl)borinic acid;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 159414646) has the molecular formula C24H53B3O5 and a molecular weight of 454.12 g/mol. Its IUPAC name is 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;tert-butyl(methyl)borinic acid;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;tert-butyl(methyl)borinic acid;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 159414646
• Molecular Formula: C24H53B3O5
• Molecular Weight: 454.12 g/mol
• Exact Mass: 454.42
• IUPAC Name: 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;tert-butyl(methyl)borinic acid;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CB(O)C(C)(C)C.CC(C)(C)B1OC(C)(C)C(C)(C)O1.CC1(C)COB(C(C)(C)C)OC1
• InChI: InChI=1S/C10H21BO2.C9H19BO2.C5H13BO/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;1-5(2,3)6(4)7/h1-7H3;6-7H2,1-5H3;7H,1-4H3
• InChIKey: LOZXBUUYRLDDPW-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.12
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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;tert-butyl(methyl)borinic acid;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;tert-butyl(methyl)borinic acid;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 159414646) is 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;tert-butyl(methyl)borinic acid;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;tert-butyl(methyl)borinic acid;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;tert-butyl(methyl)borinic acid;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CB(O)C(C)(C)C.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;tert-butyl(methyl)borinic acid;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is LOZXBUUYRLDDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BO2.C9H19BO2.C5H13BO/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;1-5(2,3)6(4)7/h1-7H3;6-7H2,1-5H3;7H,1-4H3.

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

2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;tert-butyl(methyl)borinic acid;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 454.12 g/mol, XLogP of 6.63, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;tert-butyl(methyl)borinic acid;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159414646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).