ethane;4,4,5,5-tetramethyl-2-(3,5,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane

C17H33BO2 — CID 143731731

About ethane;4,4,5,5-tetramethyl-2-(3,5,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane

ethane;4,4,5,5-tetramethyl-2-(3,5,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane (PubChem CID 143731731) has the molecular formula C17H33BO2 and a molecular weight of 280.26 g/mol. Its IUPAC name is ethane;4,4,5,5-tetramethyl-2-(3,5,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: ethane;4,4,5,5-tetramethyl-2-(3,5,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane
• PubChem CID: 143731731
• Molecular Formula: C17H33BO2
• Molecular Weight: 280.26 g/mol
• Exact Mass: 280.26
• IUPAC Name: ethane;4,4,5,5-tetramethyl-2-(3,5,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane
• SMILES: CC.CC1C=C(B2OC(C)(C)C(C)(C)O2)CC(C)(C)C1
• InChI: InChI=1S/C15H27BO2.C2H6/c1-11-8-12(10-13(2,3)9-11)16-17-14(4,5)15(6,7)18-16;1-2/h8,11H,9-10H2,1-7H3;1-2H3
• InChIKey: KTQGXWMLDDUBDM-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	280.26
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;4,4,5,5-tetramethyl-2-(3,5,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane?

The IUPAC name of ethane;4,4,5,5-tetramethyl-2-(3,5,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane (CID 143731731) is ethane;4,4,5,5-tetramethyl-2-(3,5,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for ethane;4,4,5,5-tetramethyl-2-(3,5,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane?

The canonical SMILES for ethane;4,4,5,5-tetramethyl-2-(3,5,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane is CC.CC1C=C(B2OC(C)(C)C(C)(C)O2)CC(C)(C)C1.

What is the InChIKey of ethane;4,4,5,5-tetramethyl-2-(3,5,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane?

The InChIKey is KTQGXWMLDDUBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BO2.C2H6/c1-11-8-12(10-13(2,3)9-11)16-17-14(4,5)15(6,7)18-16;1-2/h8,11H,9-10H2,1-7H3;1-2H3.

What are the key properties of ethane;4,4,5,5-tetramethyl-2-(3,5,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane?

ethane;4,4,5,5-tetramethyl-2-(3,5,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane has a molecular weight of 280.26 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4,4,5,5-tetramethyl-2-(3,5,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 143731731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).