2-[(E)-1-(cyclohexen-1-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C21H36B2O4 — CID 154712435

About 2-[(E)-1-(cyclohexen-1-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(E)-1-(cyclohexen-1-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 154712435) has the molecular formula C21H36B2O4 and a molecular weight of 374.14 g/mol. Its IUPAC name is 2-[(E)-1-(cyclohexen-1-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[(E)-1-(cyclohexen-1-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 154712435
• Molecular Formula: C21H36B2O4
• Molecular Weight: 374.14 g/mol
• Exact Mass: 374.28
• IUPAC Name: 2-[(E)-1-(cyclohexen-1-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: C/C(B1OC(C)(C)C(C)(C)O1)=C(\B1OC(C)(C)C(C)(C)O1)C1=CCCCC1
• InChI: InChI=1S/C21H36B2O4/c1-15(22-24-18(2,3)19(4,5)25-22)17(16-13-11-10-12-14-16)23-26-20(6,7)21(8,9)27-23/h13H,10-12,14H2,1-9H3/b17-15+
• InChIKey: LBGDIIWSZDOXSI-BMRADRMJSA-N
• XLogP: 5.07
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.14
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(cyclohexen-1-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[(E)-1-(cyclohexen-1-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 154712435) is 2-[(E)-1-(cyclohexen-1-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

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

The canonical SMILES for 2-[(E)-1-(cyclohexen-1-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C/C(B1OC(C)(C)C(C)(C)O1)=C(\B1OC(C)(C)C(C)(C)O1)C1=CCCCC1.

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

The InChIKey is LBGDIIWSZDOXSI-BMRADRMJSA-N. The full InChI is InChI=1S/C21H36B2O4/c1-15(22-24-18(2,3)19(4,5)25-22)17(16-13-11-10-12-14-16)23-26-20(6,7)21(8,9)27-23/h13H,10-12,14H2,1-9H3/b17-15+.

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

2-[(E)-1-(cyclohexen-1-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 374.14 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-1-(cyclohexen-1-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 154712435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).