About ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate
ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate (PubChem CID 25259602) has the molecular formula C23H44N2O4Si3
and a molecular weight of 496.87 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate.
Molecular Properties
| Compound Name | ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate |
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| PubChem CID | 25259602 |
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| Molecular Formula | C23H44N2O4Si3 |
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| Molecular Weight | 496.87 g/mol |
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| Exact Mass | 496.26 |
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| IUPAC Name | ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate |
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| SMILES | CCOC(=O)/C(C#N)=C1\C=C(NCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)CC(C)(C)C1 |
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| InChI | InChI=1S/C23H44N2O4Si3/c1-11-27-22(26)21(18-24)19-15-20(17-23(2,3)16-19)25-13-12-14-32(10,28-30(4,5)6)29-31(7,8)9/h15,25H,11-14,16-17H2,1-10H3/b21-19+ |
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| InChIKey | ASSVCZZPMGZDSJ-XUTLUUPISA-N |
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| XLogP | 5.83 |
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| TPSA | 80.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.87 |
| LogP ≤ 5 | 5.83 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate (CID 25259602) is ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-[5,5-dimethyl-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)CC(C)(C)C1.
What is the InChIKey of ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate?
The InChIKey is ASSVCZZPMGZDSJ-XUTLUUPISA-N. The full InChI is InChI=1S/C23H44N2O4Si3/c1-11-27-22(26)21(18-24)19-15-20(17-23(2,3)16-19)25-13-12-14-32(10,28-30(4,5)6)29-31(7,8)9/h15,25H,11-14,16-17H2,1-10H3/b21-19+.
What are the key properties of ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate?
ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate has a molecular weight of 496.87 g/mol, XLogP of 5.83, 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-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 25259602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).