About ethyl (2Z)-2-cyano-2-[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate
ethyl (2Z)-2-cyano-2-[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate (PubChem CID 59289209) has the molecular formula C21H40N2O4Si3
and a molecular weight of 468.82 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate.
Molecular Properties
| Compound Name | ethyl (2Z)-2-cyano-2-[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate |
|---|
| PubChem CID | 59289209 |
|---|
| Molecular Formula | C21H40N2O4Si3 |
|---|
| Molecular Weight | 468.82 g/mol |
|---|
| Exact Mass | 468.23 |
|---|
| IUPAC Name | ethyl (2Z)-2-cyano-2-[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate |
|---|
| SMILES | CCOC(=O)/C(C#N)=C1\C=C(NCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)CCC1 |
|---|
| InChI | InChI=1S/C21H40N2O4Si3/c1-9-25-21(24)20(17-22)18-12-10-13-19(16-18)23-14-11-15-30(8,26-28(2,3)4)27-29(5,6)7/h16,23H,9-15H2,1-8H3/b20-18- |
|---|
| InChIKey | IKCZAWATGHJLJM-ZZEZOPTASA-N |
|---|
| XLogP | 5.19 |
|---|
| TPSA | 80.58 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 468.82 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze ethyl (2Z)-2-cyano-2-[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate 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 ethyl (2Z)-2-cyano-2-[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate (CID 59289209) is ethyl (2Z)-2-cyano-2-[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate is CCOC(=O)/C(C#N)=C1\C=C(NCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)CCC1.
What is the InChIKey of ethyl (2Z)-2-cyano-2-[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate?
The InChIKey is IKCZAWATGHJLJM-ZZEZOPTASA-N. The full InChI is InChI=1S/C21H40N2O4Si3/c1-9-25-21(24)20(17-22)18-12-10-13-19(16-18)23-14-11-15-30(8,26-28(2,3)4)27-29(5,6)7/h16,23H,9-15H2,1-8H3/b20-18-.
What are the key properties of ethyl (2Z)-2-cyano-2-[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate?
ethyl (2Z)-2-cyano-2-[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate has a molecular weight of 468.82 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-cyano-2-[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 59289209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).