2,2-dimethylpropyl-[(2Z)-2-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-methyl-(2-methylbut-3-en-2-yl)silane

C31H45O2PSi — CID 67439820

About 2,2-dimethylpropyl-[(2Z)-2-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-methyl-(2-methylbut-3-en-2-yl)silane

2,2-dimethylpropyl-[(2Z)-2-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-methyl-(2-methylbut-3-en-2-yl)silane (PubChem CID 67439820) has the molecular formula C31H45O2PSi and a molecular weight of 508.76 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[(2Z)-2-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-methyl-(2-methylbut-3-en-2-yl)silane.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl-[(2Z)-2-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-methyl-(2-methylbut-3-en-2-yl)silane
• PubChem CID: 67439820
• Molecular Formula: C31H45O2PSi
• Molecular Weight: 508.76 g/mol
• Exact Mass: 508.29
• IUPAC Name: 2,2-dimethylpropyl-[(2Z)-2-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-methyl-(2-methylbut-3-en-2-yl)silane
• SMILES: C=CC(C)(C)[Si](C)(CC(C)(C)C)OC1CCCC/C1=C/CP(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H45O2PSi/c1-8-31(5,6)35(7,25-30(2,3)4)33-29-22-16-15-17-26(29)23-24-34(32,27-18-11-9-12-19-27)28-20-13-10-14-21-28/h8-14,18-21,23,29H,1,15-17,22,24-25H2,2-7H3/b26-23-
• InChIKey: BJJICEGNPIZTET-RWEWTDSWSA-N
• XLogP: 8.47
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.76
LogP ≤ 5	8.47
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl-[(2Z)-2-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-methyl-(2-methylbut-3-en-2-yl)silane?

The IUPAC name of 2,2-dimethylpropyl-[(2Z)-2-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-methyl-(2-methylbut-3-en-2-yl)silane (CID 67439820) is 2,2-dimethylpropyl-[(2Z)-2-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-methyl-(2-methylbut-3-en-2-yl)silane.

What is the SMILES notation for 2,2-dimethylpropyl-[(2Z)-2-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-methyl-(2-methylbut-3-en-2-yl)silane?

The canonical SMILES for 2,2-dimethylpropyl-[(2Z)-2-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-methyl-(2-methylbut-3-en-2-yl)silane is C=CC(C)(C)[Si](C)(CC(C)(C)C)OC1CCCC/C1=C/CP(=O)(c1ccccc1)c1ccccc1.

What is the InChIKey of 2,2-dimethylpropyl-[(2Z)-2-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-methyl-(2-methylbut-3-en-2-yl)silane?

The InChIKey is BJJICEGNPIZTET-RWEWTDSWSA-N. The full InChI is InChI=1S/C31H45O2PSi/c1-8-31(5,6)35(7,25-30(2,3)4)33-29-22-16-15-17-26(29)23-24-34(32,27-18-11-9-12-19-27)28-20-13-10-14-21-28/h8-14,18-21,23,29H,1,15-17,22,24-25H2,2-7H3/b26-23-.

What are the key properties of 2,2-dimethylpropyl-[(2Z)-2-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-methyl-(2-methylbut-3-en-2-yl)silane?

2,2-dimethylpropyl-[(2Z)-2-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-methyl-(2-methylbut-3-en-2-yl)silane has a molecular weight of 508.76 g/mol, XLogP of 8.47, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl-[(2Z)-2-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-methyl-(2-methylbut-3-en-2-yl)silane is sourced from PubChem (CID 67439820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).