4,4,5,5-tetramethyl-2-[(3E,5E)-2,2,7,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-3,5-dien-4-yl]-1,3,2-dioxaborolane

C24H44B2O4 — CID 134904109

About 4,4,5,5-tetramethyl-2-[(3E,5E)-2,2,7,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-3,5-dien-4-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(3E,5E)-2,2,7,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-3,5-dien-4-yl]-1,3,2-dioxaborolane (PubChem CID 134904109) has the molecular formula C24H44B2O4 and a molecular weight of 418.24 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(3E,5E)-2,2,7,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-3,5-dien-4-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[(3E,5E)-2,2,7,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-3,5-dien-4-yl]-1,3,2-dioxaborolane
• PubChem CID: 134904109
• Molecular Formula: C24H44B2O4
• Molecular Weight: 418.24 g/mol
• Exact Mass: 418.34
• IUPAC Name: 4,4,5,5-tetramethyl-2-[(3E,5E)-2,2,7,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-3,5-dien-4-yl]-1,3,2-dioxaborolane
• SMILES: CC(C)(C)/C=C(B1OC(C)(C)C(C)(C)O1)/C(=C/C(C)(C)C)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C24H44B2O4/c1-19(2,3)15-17(25-27-21(7,8)22(9,10)28-25)18(16-20(4,5)6)26-29-23(11,12)24(13,14)30-26/h15-16H,1-14H3/b17-15-,18-16-
• InChIKey: WOCBDECVUYEFJF-IQRFGFHNSA-N
• XLogP: 6.19
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.24
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[(3E,5E)-2,2,7,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-3,5-dien-4-yl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[(3E,5E)-2,2,7,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-3,5-dien-4-yl]-1,3,2-dioxaborolane (CID 134904109) is 4,4,5,5-tetramethyl-2-[(3E,5E)-2,2,7,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-3,5-dien-4-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(3E,5E)-2,2,7,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-3,5-dien-4-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[(3E,5E)-2,2,7,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-3,5-dien-4-yl]-1,3,2-dioxaborolane is CC(C)(C)/C=C(B1OC(C)(C)C(C)(C)O1)/C(=C/C(C)(C)C)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[(3E,5E)-2,2,7,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-3,5-dien-4-yl]-1,3,2-dioxaborolane?

The InChIKey is WOCBDECVUYEFJF-IQRFGFHNSA-N. The full InChI is InChI=1S/C24H44B2O4/c1-19(2,3)15-17(25-27-21(7,8)22(9,10)28-25)18(16-20(4,5)6)26-29-23(11,12)24(13,14)30-26/h15-16H,1-14H3/b17-15-,18-16-.

What are the key properties of 4,4,5,5-tetramethyl-2-[(3E,5E)-2,2,7,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-3,5-dien-4-yl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[(3E,5E)-2,2,7,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-3,5-dien-4-yl]-1,3,2-dioxaborolane has a molecular weight of 418.24 g/mol, XLogP of 6.19, 3 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-[(3E,5E)-2,2,7,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-3,5-dien-4-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 134904109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).