4,4,5,5-tetramethyl-2-[2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]octyl]-1,3,2-dioxaborolane

C22H42B2O4 — CID 134904498

About 4,4,5,5-tetramethyl-2-[2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]octyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]octyl]-1,3,2-dioxaborolane (PubChem CID 134904498) has the molecular formula C22H42B2O4 and a molecular weight of 392.20 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]octyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]octyl]-1,3,2-dioxaborolane
• PubChem CID: 134904498
• Molecular Formula: C22H42B2O4
• Molecular Weight: 392.20 g/mol
• Exact Mass: 392.33
• IUPAC Name: 4,4,5,5-tetramethyl-2-[2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]octyl]-1,3,2-dioxaborolane
• SMILES: C=C(B1OC(C)(C)C(C)(C)O1)C(CCCCCC)CB1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C22H42B2O4/c1-11-12-13-14-15-18(16-23-25-19(3,4)20(5,6)26-23)17(2)24-27-21(7,8)22(9,10)28-24/h18H,2,11-16H2,1,3-10H3
• InChIKey: OXWPLODTZAORPN-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.20
LogP ≤ 5	5.85
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'}

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]octyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]octyl]-1,3,2-dioxaborolane (CID 134904498) is 4,4,5,5-tetramethyl-2-[2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]octyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]octyl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]octyl]-1,3,2-dioxaborolane is C=C(B1OC(C)(C)C(C)(C)O1)C(CCCCCC)CB1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]octyl]-1,3,2-dioxaborolane?

The InChIKey is OXWPLODTZAORPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42B2O4/c1-11-12-13-14-15-18(16-23-25-19(3,4)20(5,6)26-23)17(2)24-27-21(7,8)22(9,10)28-24/h18H,2,11-16H2,1,3-10H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]octyl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]octyl]-1,3,2-dioxaborolane has a molecular weight of 392.20 g/mol, XLogP of 5.85, 9 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-[2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]octyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 134904498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).