2-[4-[2-[1,5-di(propan-2-yl)cyclononyl]propyl]-1,4,7-trimethyl-7-propylcyclononyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C39H75BO2 — CID 91517613

About 2-[4-[2-[1,5-di(propan-2-yl)cyclononyl]propyl]-1,4,7-trimethyl-7-propylcyclononyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[2-[1,5-di(propan-2-yl)cyclononyl]propyl]-1,4,7-trimethyl-7-propylcyclononyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 91517613) has the molecular formula C39H75BO2 and a molecular weight of 586.84 g/mol. Its IUPAC name is 2-[4-[2-[1,5-di(propan-2-yl)cyclononyl]propyl]-1,4,7-trimethyl-7-propylcyclononyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[4-[2-[1,5-di(propan-2-yl)cyclononyl]propyl]-1,4,7-trimethyl-7-propylcyclononyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 91517613
• Molecular Formula: C39H75BO2
• Molecular Weight: 586.84 g/mol
• Exact Mass: 586.59
• IUPAC Name: 2-[4-[2-[1,5-di(propan-2-yl)cyclononyl]propyl]-1,4,7-trimethyl-7-propylcyclononyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCCC1(C)CCC(C)(CC(C)C2(C(C)C)CCCCC(C(C)C)CCC2)CCC(C)(B2OC(C)(C)C(C)(C)O2)CC1
• InChI: InChI=1S/C39H75BO2/c1-14-20-36(11)23-24-37(12,26-28-38(13,27-25-36)40-41-34(7,8)35(9,10)42-40)29-32(6)39(31(4)5)21-16-15-18-33(30(2)3)19-17-22-39/h30-33H,14-29H2,1-13H3
• InChIKey: KGRIGHUZMHTVMY-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.84
LogP ≤ 5	12.69
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 2-[4-[2-[1,5-di(propan-2-yl)cyclononyl]propyl]-1,4,7-trimethyl-7-propylcyclononyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[4-[2-[1,5-di(propan-2-yl)cyclononyl]propyl]-1,4,7-trimethyl-7-propylcyclononyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 91517613) is 2-[4-[2-[1,5-di(propan-2-yl)cyclononyl]propyl]-1,4,7-trimethyl-7-propylcyclononyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[4-[2-[1,5-di(propan-2-yl)cyclononyl]propyl]-1,4,7-trimethyl-7-propylcyclononyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[4-[2-[1,5-di(propan-2-yl)cyclononyl]propyl]-1,4,7-trimethyl-7-propylcyclononyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCC1(C)CCC(C)(CC(C)C2(C(C)C)CCCCC(C(C)C)CCC2)CCC(C)(B2OC(C)(C)C(C)(C)O2)CC1.

What is the InChIKey of 2-[4-[2-[1,5-di(propan-2-yl)cyclononyl]propyl]-1,4,7-trimethyl-7-propylcyclononyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is KGRIGHUZMHTVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H75BO2/c1-14-20-36(11)23-24-37(12,26-28-38(13,27-25-36)40-41-34(7,8)35(9,10)42-40)29-32(6)39(31(4)5)21-16-15-18-33(30(2)3)19-17-22-39/h30-33H,14-29H2,1-13H3.

What are the key properties of 2-[4-[2-[1,5-di(propan-2-yl)cyclononyl]propyl]-1,4,7-trimethyl-7-propylcyclononyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[4-[2-[1,5-di(propan-2-yl)cyclononyl]propyl]-1,4,7-trimethyl-7-propylcyclononyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 586.84 g/mol, XLogP of 12.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[1,5-di(propan-2-yl)cyclononyl]propyl]-1,4,7-trimethyl-7-propylcyclononyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 91517613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).