2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane

C20H44B4O8 — CID 159209997

About 2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane

2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane (PubChem CID 159209997) has the molecular formula C20H44B4O8 and a molecular weight of 455.81 g/mol. Its IUPAC name is 2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane.

Molecular Properties

• Compound Name: 2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane
• PubChem CID: 159209997
• Molecular Formula: C20H44B4O8
• Molecular Weight: 455.81 g/mol
• Exact Mass: 456.34
• IUPAC Name: 2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane
• SMILES: CB1OC(C)(C)C(C)(C)O1.CB1OCC(C)(C)CO1.CB1OCCCO1.CB1OCCO1
• InChI: InChI=1S/C7H15BO2.C6H13BO2.C4H9BO2.C3H7BO2/c1-6(2)7(3,4)10-8(5)9-6;1-6(2)4-8-7(3)9-5-6;1-5-6-3-2-4-7-5;1-4-5-2-3-6-4/h1-5H3;4-5H2,1-3H3;2-4H2,1H3;2-3H2,1H3
• InChIKey: KQJKAXKYPIBGGO-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.81
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane?

The IUPAC name of 2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane (CID 159209997) is 2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane.

What is the SMILES notation for 2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane?

The canonical SMILES for 2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane is CB1OC(C)(C)C(C)(C)O1.CB1OCC(C)(C)CO1.CB1OCCCO1.CB1OCCO1.

What is the InChIKey of 2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane?

The InChIKey is KQJKAXKYPIBGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BO2.C6H13BO2.C4H9BO2.C3H7BO2/c1-6(2)7(3,4)10-8(5)9-6;1-6(2)4-8-7(3)9-5-6;1-5-6-3-2-4-7-5;1-4-5-2-3-6-4/h1-5H3;4-5H2,1-3H3;2-4H2,1H3;2-3H2,1H3.

What are the key properties of 2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane?

2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane has a molecular weight of 455.81 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 159209997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).