2-[3-(cyclohexen-1-yl)-1-cyclohexylcyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H37BO2 — CID 134821180

About 2-[3-(cyclohexen-1-yl)-1-cyclohexylcyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(cyclohexen-1-yl)-1-cyclohexylcyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 134821180) has the molecular formula C22H37BO2 and a molecular weight of 344.35 g/mol. Its IUPAC name is 2-[3-(cyclohexen-1-yl)-1-cyclohexylcyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[3-(cyclohexen-1-yl)-1-cyclohexylcyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 134821180
• Molecular Formula: C22H37BO2
• Molecular Weight: 344.35 g/mol
• Exact Mass: 344.29
• IUPAC Name: 2-[3-(cyclohexen-1-yl)-1-cyclohexylcyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(C2(C3CCCCC3)CC(C3=CCCCC3)C2)OC1(C)C
• InChI: InChI=1S/C22H37BO2/c1-20(2)21(3,4)25-23(24-20)22(19-13-9-6-10-14-19)15-18(16-22)17-11-7-5-8-12-17/h11,18-19H,5-10,12-16H2,1-4H3
• InChIKey: CGJNSSRQFYXXRC-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.35
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-(cyclohexen-1-yl)-1-cyclohexylcyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[3-(cyclohexen-1-yl)-1-cyclohexylcyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 134821180) is 2-[3-(cyclohexen-1-yl)-1-cyclohexylcyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

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

The canonical SMILES for 2-[3-(cyclohexen-1-yl)-1-cyclohexylcyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2(C3CCCCC3)CC(C3=CCCCC3)C2)OC1(C)C.

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

The InChIKey is CGJNSSRQFYXXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37BO2/c1-20(2)21(3,4)25-23(24-20)22(19-13-9-6-10-14-19)15-18(16-22)17-11-7-5-8-12-17/h11,18-19H,5-10,12-16H2,1-4H3.

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

2-[3-(cyclohexen-1-yl)-1-cyclohexylcyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 344.35 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(cyclohexen-1-yl)-1-cyclohexylcyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 134821180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).