2-[3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H42B2O4 — CID 154713157

About 2-[3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 154713157) has the molecular formula C22H42B2O4 and a molecular weight of 392.20 g/mol. Its IUPAC name is 2-[3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 154713157
• Molecular Formula: C22H42B2O4
• Molecular Weight: 392.20 g/mol
• Exact Mass: 392.33
• IUPAC Name: 2-[3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC(C)=CCCC(C)CC(B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C22H42B2O4/c1-16(2)13-12-14-17(3)15-18(23-25-19(4,5)20(6,7)26-23)24-27-21(8,9)22(10,11)28-24/h13,17-18H,12,14-15H2,1-11H3
• InChIKey: ZESMIOHVOBFKGW-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• 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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 154713157) is 2-[3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)=CCCC(C)CC(B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 2-[3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is ZESMIOHVOBFKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42B2O4/c1-16(2)13-12-14-17(3)15-18(23-25-19(4,5)20(6,7)26-23)24-27-21(8,9)22(10,11)28-24/h13,17-18H,12,14-15H2,1-11H3.

What are the key properties of 2-[3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 392.20 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 154713157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).