2-[1-(4-tert-butylcyclohexen-1-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H35BO2 — CID 166438768

About 2-[1-(4-tert-butylcyclohexen-1-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-(4-tert-butylcyclohexen-1-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 166438768) has the molecular formula C19H35BO2 and a molecular weight of 306.30 g/mol. Its IUPAC name is 2-[1-(4-tert-butylcyclohexen-1-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[1-(4-tert-butylcyclohexen-1-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 166438768
• Molecular Formula: C19H35BO2
• Molecular Weight: 306.30 g/mol
• Exact Mass: 306.27
• IUPAC Name: 2-[1-(4-tert-butylcyclohexen-1-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCC(B1OC(C)(C)C(C)(C)O1)C1=CCC(C(C)(C)C)CC1
• InChI: InChI=1S/C19H35BO2/c1-9-16(20-21-18(5,6)19(7,8)22-20)14-10-12-15(13-11-14)17(2,3)4/h10,15-16H,9,11-13H2,1-8H3
• InChIKey: SQGCIIWXQXCRAV-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	306.30
LogP ≤ 5	5.63
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-[1-(4-tert-butylcyclohexen-1-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[1-(4-tert-butylcyclohexen-1-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 166438768) is 2-[1-(4-tert-butylcyclohexen-1-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

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

The canonical SMILES for 2-[1-(4-tert-butylcyclohexen-1-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCC(B1OC(C)(C)C(C)(C)O1)C1=CCC(C(C)(C)C)CC1.

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

The InChIKey is SQGCIIWXQXCRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35BO2/c1-9-16(20-21-18(5,6)19(7,8)22-20)14-10-12-15(13-11-14)17(2,3)4/h10,15-16H,9,11-13H2,1-8H3.

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

2-[1-(4-tert-butylcyclohexen-1-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 306.30 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-tert-butylcyclohexen-1-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 166438768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).