About 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate (PubChem CID 11628096) has the molecular formula C30H48O5Si2
and a molecular weight of 544.88 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate.
Molecular Properties
| Compound Name | 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate |
|---|
| PubChem CID | 11628096 |
|---|
| Molecular Formula | C30H48O5Si2 |
|---|
| Molecular Weight | 544.88 g/mol |
|---|
| Exact Mass | 544.30 |
|---|
| IUPAC Name | 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate |
|---|
| SMILES | COCCOCCOCCOC(=O)c1cc(C#C[Si](C)(C)C)cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1 |
|---|
| InChI | InChI=1S/C30H48O5Si2/c1-24(2)37(25(3)4,26(5)6)20-12-28-21-27(11-19-36(8,9)10)22-29(23-28)30(31)35-18-17-34-16-15-33-14-13-32-7/h21-26H,13-18H2,1-10H3 |
|---|
| InChIKey | IVJHABNEIIWJBX-UHFFFAOYSA-N |
|---|
| XLogP | 6.32 |
|---|
| TPSA | 53.99 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 544.88 |
| LogP ≤ 5 | 6.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate (CID 11628096) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate is COCCOCCOCCOC(=O)c1cc(C#C[Si](C)(C)C)cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate?
The InChIKey is IVJHABNEIIWJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O5Si2/c1-24(2)37(25(3)4,26(5)6)20-12-28-21-27(11-19-36(8,9)10)22-29(23-28)30(31)35-18-17-34-16-15-33-14-13-32-7/h21-26H,13-18H2,1-10H3.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate?
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate has a molecular weight of 544.88 g/mol, XLogP of 6.32, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate is sourced from PubChem (CID 11628096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).