2-[(Z,1R)-1-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H40B2O4 — CID 135000382

About 2-[(Z,1R)-1-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(Z,1R)-1-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 135000382) has the molecular formula C22H40B2O4 and a molecular weight of 390.18 g/mol. Its IUPAC name is 2-[(Z,1R)-1-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[(Z,1R)-1-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 135000382
• Molecular Formula: C22H40B2O4
• Molecular Weight: 390.18 g/mol
• Exact Mass: 390.31
• IUPAC Name: 2-[(Z,1R)-1-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(C/C=C\[C@H](B2OC(C)(C)C(C)(C)O2)C2CCCCC2)OC1(C)C
• InChI: InChI=1S/C22H40B2O4/c1-19(2)20(3,4)26-23(25-19)16-12-15-18(17-13-10-9-11-14-17)24-27-21(5,6)22(7,8)28-24/h12,15,17-18H,9-11,13-14,16H2,1-8H3/b15-12-/t18-/m0/s1
• InChIKey: KLHCSPCAWLIEPW-NZHZHZHDSA-N
• XLogP: 5.68
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.18
LogP ≤ 5	5.68
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-[(Z,1R)-1-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[(Z,1R)-1-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 135000382) is 2-[(Z,1R)-1-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[(Z,1R)-1-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[(Z,1R)-1-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C/C=C\[C@H](B2OC(C)(C)C(C)(C)O2)C2CCCCC2)OC1(C)C.

What is the InChIKey of 2-[(Z,1R)-1-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is KLHCSPCAWLIEPW-NZHZHZHDSA-N. The full InChI is InChI=1S/C22H40B2O4/c1-19(2)20(3,4)26-23(25-19)16-12-15-18(17-13-10-9-11-14-17)24-27-21(5,6)22(7,8)28-24/h12,15,17-18H,9-11,13-14,16H2,1-8H3/b15-12-/t18-/m0/s1.

What are the key properties of 2-[(Z,1R)-1-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[(Z,1R)-1-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 390.18 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z,1R)-1-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 135000382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).