2-[(E,3E)-2-butyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C24H44B2O4 — CID 15492581

About 2-[(E,3E)-2-butyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(E,3E)-2-butyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 15492581) has the molecular formula C24H44B2O4 and a molecular weight of 418.24 g/mol. Its IUPAC name is 2-[(E,3E)-2-butyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[(E,3E)-2-butyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 15492581
• Molecular Formula: C24H44B2O4
• Molecular Weight: 418.24 g/mol
• Exact Mass: 418.34
• IUPAC Name: 2-[(E,3E)-2-butyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCCCC(=C\B1OC(C)(C)C(C)(C)O1)/C(=C/B1OC(C)(C)C(C)(C)O1)CCCC
• InChI: InChI=1S/C24H44B2O4/c1-11-13-15-19(17-25-27-21(3,4)22(5,6)28-25)20(16-14-12-2)18-26-29-23(7,8)24(9,10)30-26/h17-18H,11-16H2,1-10H3/b19-17+,20-18+
• InChIKey: VZNGLYNIBVANTO-XPWSMXQVSA-N
• XLogP: 6.48
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.24
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-[(E,3E)-2-butyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[(E,3E)-2-butyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 15492581) is 2-[(E,3E)-2-butyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

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

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

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

The InChIKey is VZNGLYNIBVANTO-XPWSMXQVSA-N. The full InChI is InChI=1S/C24H44B2O4/c1-11-13-15-19(17-25-27-21(3,4)22(5,6)28-25)20(16-14-12-2)18-26-29-23(7,8)24(9,10)30-26/h17-18H,11-16H2,1-10H3/b19-17+,20-18+.

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

2-[(E,3E)-2-butyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 418.24 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,3E)-2-butyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 15492581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).