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

C26H44B2O4 — CID 15247767

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

2-[(1E,3E)-1,3-dicyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 15247767) has the molecular formula C26H44B2O4 and a molecular weight of 442.26 g/mol. Its IUPAC name is 2-[(1E,3E)-1,3-dicyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[(1E,3E)-1,3-dicyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 15247767
• Molecular Formula: C26H44B2O4
• Molecular Weight: 442.26 g/mol
• Exact Mass: 442.34
• IUPAC Name: 2-[(1E,3E)-1,3-dicyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(/C=C(C(=C/C2CCCC2)/B2OC(C)(C)C(C)(C)O2)\C2CCCC2)OC1(C)C
• InChI: InChI=1S/C26H44B2O4/c1-23(2)24(3,4)30-27(29-23)18-21(20-15-11-12-16-20)22(17-19-13-9-10-14-19)28-31-25(5,6)26(7,8)32-28/h17-20H,9-16H2,1-8H3/b21-18+,22-17-
• InChIKey: TVAJFIYKNQLTRE-DGIKBKMMSA-N
• XLogP: 6.48
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.26
LogP ≤ 5	6.48
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 2-[(1E,3E)-1,3-dicyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[(1E,3E)-1,3-dicyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 15247767) is 2-[(1E,3E)-1,3-dicyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

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

The canonical SMILES for 2-[(1E,3E)-1,3-dicyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(/C=C(C(=C/C2CCCC2)/B2OC(C)(C)C(C)(C)O2)\C2CCCC2)OC1(C)C.

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

The InChIKey is TVAJFIYKNQLTRE-DGIKBKMMSA-N. The full InChI is InChI=1S/C26H44B2O4/c1-23(2)24(3,4)30-27(29-23)18-21(20-15-11-12-16-20)22(17-19-13-9-10-14-19)28-31-25(5,6)26(7,8)32-28/h17-20H,9-16H2,1-8H3/b21-18+,22-17-.

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

2-[(1E,3E)-1,3-dicyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 442.26 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E)-1,3-dicyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 15247767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).