About 1-O-ethyl 3-O-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl] (2E)-2-(3,3-diphenylprop-2-enylidene)propanedioate
1-O-ethyl 3-O-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl] (2E)-2-(3,3-diphenylprop-2-enylidene)propanedioate (PubChem CID 89405286) has the molecular formula C31H46O6Si3
and a molecular weight of 598.96 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl] (2E)-2-(3,3-diphenylprop-2-enylidene)propanedioate.
Molecular Properties
| Compound Name | 1-O-ethyl 3-O-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl] (2E)-2-(3,3-diphenylprop-2-enylidene)propanedioate |
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| PubChem CID | 89405286 |
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| Molecular Formula | C31H46O6Si3 |
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| Molecular Weight | 598.96 g/mol |
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| Exact Mass | 598.26 |
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| IUPAC Name | 1-O-ethyl 3-O-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl] (2E)-2-(3,3-diphenylprop-2-enylidene)propanedioate |
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| SMILES | CCOC(=O)/C(=C\C=C(c1ccccc1)c1ccccc1)C(=O)OCC(C)C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C |
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| InChI | InChI=1S/C31H46O6Si3/c1-10-34-30(32)29(22-21-28(26-17-13-11-14-18-26)27-19-15-12-16-20-27)31(33)35-23-25(2)24-40(9,36-38(3,4)5)37-39(6,7)8/h11-22,25H,10,23-24H2,1-9H3/b29-22+ |
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| InChIKey | VJHZUUHVYGFROB-QUPMIFSKSA-N |
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| XLogP | 7.56 |
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| TPSA | 71.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 598.96 |
| LogP ≤ 5 | 7.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-O-ethyl 3-O-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl] (2E)-2-(3,3-diphenylprop-2-enylidene)propanedioate?
The IUPAC name of 1-O-ethyl 3-O-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl] (2E)-2-(3,3-diphenylprop-2-enylidene)propanedioate (CID 89405286) is 1-O-ethyl 3-O-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl] (2E)-2-(3,3-diphenylprop-2-enylidene)propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl] (2E)-2-(3,3-diphenylprop-2-enylidene)propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl] (2E)-2-(3,3-diphenylprop-2-enylidene)propanedioate is CCOC(=O)/C(=C\C=C(c1ccccc1)c1ccccc1)C(=O)OCC(C)C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of 1-O-ethyl 3-O-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl] (2E)-2-(3,3-diphenylprop-2-enylidene)propanedioate?
The InChIKey is VJHZUUHVYGFROB-QUPMIFSKSA-N. The full InChI is InChI=1S/C31H46O6Si3/c1-10-34-30(32)29(22-21-28(26-17-13-11-14-18-26)27-19-15-12-16-20-27)31(33)35-23-25(2)24-40(9,36-38(3,4)5)37-39(6,7)8/h11-22,25H,10,23-24H2,1-9H3/b29-22+.
What are the key properties of 1-O-ethyl 3-O-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl] (2E)-2-(3,3-diphenylprop-2-enylidene)propanedioate?
1-O-ethyl 3-O-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl] (2E)-2-(3,3-diphenylprop-2-enylidene)propanedioate has a molecular weight of 598.96 g/mol, XLogP of 7.56, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl] (2E)-2-(3,3-diphenylprop-2-enylidene)propanedioate is sourced from PubChem (CID 89405286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).