2-(2-butyl-7-tert-butyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C24H41BO2 — CID 46702789

About 2-(2-butyl-7-tert-butyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(2-butyl-7-tert-butyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 46702789) has the molecular formula C24H41BO2 and a molecular weight of 372.40 g/mol. Its IUPAC name is 2-(2-butyl-7-tert-butyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-(2-butyl-7-tert-butyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 46702789
• Molecular Formula: C24H41BO2
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.32
• IUPAC Name: 2-(2-butyl-7-tert-butyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCCCC1=C(B2OC(C)(C)C(C)(C)O2)C2CC(C(C)(C)C)CCC2=CC1
• InChI: InChI=1S/C24H41BO2/c1-9-10-11-18-13-12-17-14-15-19(22(2,3)4)16-20(17)21(18)25-26-23(5,6)24(7,8)27-25/h12,19-20H,9-11,13-16H2,1-8H3
• InChIKey: IZVHPRLZKBFTCO-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.40
LogP ≤ 5	6.90
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-(2-butyl-7-tert-butyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-(2-butyl-7-tert-butyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 46702789) is 2-(2-butyl-7-tert-butyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-(2-butyl-7-tert-butyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-(2-butyl-7-tert-butyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCC1=C(B2OC(C)(C)C(C)(C)O2)C2CC(C(C)(C)C)CCC2=CC1.

What is the InChIKey of 2-(2-butyl-7-tert-butyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is IZVHPRLZKBFTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41BO2/c1-9-10-11-18-13-12-17-14-15-19(22(2,3)4)16-20(17)21(18)25-26-23(5,6)24(7,8)27-25/h12,19-20H,9-11,13-16H2,1-8H3.

What are the key properties of 2-(2-butyl-7-tert-butyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-(2-butyl-7-tert-butyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 372.40 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-butyl-7-tert-butyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 46702789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).