About lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate
lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate (PubChem CID 164685471) has the molecular formula C21H41LiO4Si2
and a molecular weight of 420.67 g/mol. Its IUPAC name is lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate.
Molecular Properties
| Compound Name | lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate |
|---|
| PubChem CID | 164685471 |
|---|
| Molecular Formula | C21H41LiO4Si2 |
|---|
| Molecular Weight | 420.67 g/mol |
|---|
| Exact Mass | 420.27 |
|---|
| IUPAC Name | lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate |
|---|
| SMILES | CCOC(=O)/C(=C(\[O-])OCC)C(C)CCC=C(C[Si](C)(C)C)C[Si](C)(C)C.[Li+] |
|---|
| InChI | InChI=1S/C21H42O4Si2.Li/c1-10-24-20(22)19(21(23)25-11-2)17(3)13-12-14-18(15-26(4,5)6)16-27(7,8)9;/h14,17,22H,10-13,15-16H2,1-9H3;/q;+1/p-1/b20-19+; |
|---|
| InChIKey | HUENHGQZBXZVCP-RZLHGTIFSA-M |
|---|
| XLogP | 2.18 |
|---|
| TPSA | 58.59 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 28 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 420.67 |
| LogP ≤ 5 | 2.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate 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 lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate?
The IUPAC name of lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate (CID 164685471) is lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate.
What is the SMILES notation for lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate?
The canonical SMILES for lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate is CCOC(=O)/C(=C(\[O-])OCC)C(C)CCC=C(C[Si](C)(C)C)C[Si](C)(C)C.[Li+].
What is the InChIKey of lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate?
The InChIKey is HUENHGQZBXZVCP-RZLHGTIFSA-M. The full InChI is InChI=1S/C21H42O4Si2.Li/c1-10-24-20(22)19(21(23)25-11-2)17(3)13-12-14-18(15-26(4,5)6)16-27(7,8)9;/h14,17,22H,10-13,15-16H2,1-9H3;/q;+1/p-1/b20-19+;.
What are the key properties of lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate?
lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate has a molecular weight of 420.67 g/mol, XLogP of 2.18, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate is sourced from PubChem (CID 164685471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).