4,4,5,5-tetramethyl-2-[4-[(Z)-3-methyl-1-(2-methylpropoxy)but-1-enyl]cyclohexen-1-yl]-1,3,2-dioxaborolane

C21H37BO3 — CID 145304530

About 4,4,5,5-tetramethyl-2-[4-[(Z)-3-methyl-1-(2-methylpropoxy)but-1-enyl]cyclohexen-1-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-[(Z)-3-methyl-1-(2-methylpropoxy)but-1-enyl]cyclohexen-1-yl]-1,3,2-dioxaborolane (PubChem CID 145304530) has the molecular formula C21H37BO3 and a molecular weight of 348.34 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[(Z)-3-methyl-1-(2-methylpropoxy)but-1-enyl]cyclohexen-1-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[4-[(Z)-3-methyl-1-(2-methylpropoxy)but-1-enyl]cyclohexen-1-yl]-1,3,2-dioxaborolane
• PubChem CID: 145304530
• Molecular Formula: C21H37BO3
• Molecular Weight: 348.34 g/mol
• Exact Mass: 348.28
• IUPAC Name: 4,4,5,5-tetramethyl-2-[4-[(Z)-3-methyl-1-(2-methylpropoxy)but-1-enyl]cyclohexen-1-yl]-1,3,2-dioxaborolane
• SMILES: CC(C)/C=C(\OCC(C)C)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
• InChI: InChI=1S/C21H37BO3/c1-15(2)13-19(23-14-16(3)4)17-9-11-18(12-10-17)22-24-20(5,6)21(7,8)25-22/h11,13,15-17H,9-10,12,14H2,1-8H3/b19-13-
• InChIKey: FARPQQLORHAVEL-UYRXBGFRSA-N
• XLogP: 5.56
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.34
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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-[4-[(Z)-3-methyl-1-(2-methylpropoxy)but-1-enyl]cyclohexen-1-yl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[(Z)-3-methyl-1-(2-methylpropoxy)but-1-enyl]cyclohexen-1-yl]-1,3,2-dioxaborolane (CID 145304530) is 4,4,5,5-tetramethyl-2-[4-[(Z)-3-methyl-1-(2-methylpropoxy)but-1-enyl]cyclohexen-1-yl]-1,3,2-dioxaborolane.

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

The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[(Z)-3-methyl-1-(2-methylpropoxy)but-1-enyl]cyclohexen-1-yl]-1,3,2-dioxaborolane is CC(C)/C=C(\OCC(C)C)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[(Z)-3-methyl-1-(2-methylpropoxy)but-1-enyl]cyclohexen-1-yl]-1,3,2-dioxaborolane?

The InChIKey is FARPQQLORHAVEL-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H37BO3/c1-15(2)13-19(23-14-16(3)4)17-9-11-18(12-10-17)22-24-20(5,6)21(7,8)25-22/h11,13,15-17H,9-10,12,14H2,1-8H3/b19-13-.

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

4,4,5,5-tetramethyl-2-[4-[(Z)-3-methyl-1-(2-methylpropoxy)but-1-enyl]cyclohexen-1-yl]-1,3,2-dioxaborolane has a molecular weight of 348.34 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[4-[(Z)-3-methyl-1-(2-methylpropoxy)but-1-enyl]cyclohexen-1-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 145304530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).