4,4,5,5-tetramethyl-2-[(E,1E)-1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexylidene]oct-2-enyl]-1,3,2-dioxaborolane

C26H48B2O4 — CID 134903709

About 4,4,5,5-tetramethyl-2-[(E,1E)-1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexylidene]oct-2-enyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(E,1E)-1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexylidene]oct-2-enyl]-1,3,2-dioxaborolane (PubChem CID 134903709) has the molecular formula C26H48B2O4 and a molecular weight of 446.29 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(E,1E)-1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexylidene]oct-2-enyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[(E,1E)-1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexylidene]oct-2-enyl]-1,3,2-dioxaborolane
• PubChem CID: 134903709
• Molecular Formula: C26H48B2O4
• Molecular Weight: 446.29 g/mol
• Exact Mass: 446.37
• IUPAC Name: 4,4,5,5-tetramethyl-2-[(E,1E)-1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexylidene]oct-2-enyl]-1,3,2-dioxaborolane
• SMILES: CCCCC/C=C/C(B1OC(C)(C)C(C)(C)O1)=C(/CCCCC)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C26H48B2O4/c1-11-13-15-16-18-20-22(28-31-25(7,8)26(9,10)32-28)21(19-17-14-12-2)27-29-23(3,4)24(5,6)30-27/h18,20H,11-17,19H2,1-10H3/b20-18+,22-21+
• InChIKey: KEYLHUNQWAQALX-GFBXTXNRSA-N
• XLogP: 7.26
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.29
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(E,1E)-1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexylidene]oct-2-enyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[(E,1E)-1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexylidene]oct-2-enyl]-1,3,2-dioxaborolane (CID 134903709) is 4,4,5,5-tetramethyl-2-[(E,1E)-1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexylidene]oct-2-enyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(E,1E)-1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexylidene]oct-2-enyl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[(E,1E)-1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexylidene]oct-2-enyl]-1,3,2-dioxaborolane is CCCCC/C=C/C(B1OC(C)(C)C(C)(C)O1)=C(/CCCCC)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[(E,1E)-1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexylidene]oct-2-enyl]-1,3,2-dioxaborolane?

The InChIKey is KEYLHUNQWAQALX-GFBXTXNRSA-N. The full InChI is InChI=1S/C26H48B2O4/c1-11-13-15-16-18-20-22(28-31-25(7,8)26(9,10)32-28)21(19-17-14-12-2)27-29-23(3,4)24(5,6)30-27/h18,20H,11-17,19H2,1-10H3/b20-18+,22-21+.

What are the key properties of 4,4,5,5-tetramethyl-2-[(E,1E)-1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexylidene]oct-2-enyl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[(E,1E)-1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexylidene]oct-2-enyl]-1,3,2-dioxaborolane has a molecular weight of 446.29 g/mol, XLogP of 7.26, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[(E,1E)-1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexylidene]oct-2-enyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 134903709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).