About [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-diethoxyphosphoryl-3-oxobutanoate
[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-diethoxyphosphoryl-3-oxobutanoate (PubChem CID 14378830) has the molecular formula C20H38IO7PSi
and a molecular weight of 576.48 g/mol. Its IUPAC name is [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-diethoxyphosphoryl-3-oxobutanoate.
Molecular Properties
| Compound Name | [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-diethoxyphosphoryl-3-oxobutanoate |
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| PubChem CID | 14378830 |
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| Molecular Formula | C20H38IO7PSi |
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| Molecular Weight | 576.48 g/mol |
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| Exact Mass | 576.12 |
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| IUPAC Name | [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-diethoxyphosphoryl-3-oxobutanoate |
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| SMILES | CCOP(=O)(CC(=O)CC(=O)OC(CO[Si](C)(C)C(C)(C)C)C/C(C)=C/I)OCC |
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| InChI | InChI=1S/C20H38IO7PSi/c1-9-25-29(24,26-10-2)15-17(22)12-19(23)28-18(11-16(3)13-21)14-27-30(7,8)20(4,5)6/h13,18H,9-12,14-15H2,1-8H3/b16-13+ |
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| InChIKey | JCALJFCRUWXTMA-DTQAZKPQSA-N |
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| XLogP | 5.87 |
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| TPSA | 88.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.48 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-diethoxyphosphoryl-3-oxobutanoate?
The IUPAC name of [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-diethoxyphosphoryl-3-oxobutanoate (CID 14378830) is [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-diethoxyphosphoryl-3-oxobutanoate.
What is the SMILES notation for [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-diethoxyphosphoryl-3-oxobutanoate?
The canonical SMILES for [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-diethoxyphosphoryl-3-oxobutanoate is CCOP(=O)(CC(=O)CC(=O)OC(CO[Si](C)(C)C(C)(C)C)C/C(C)=C/I)OCC.
What is the InChIKey of [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-diethoxyphosphoryl-3-oxobutanoate?
The InChIKey is JCALJFCRUWXTMA-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H38IO7PSi/c1-9-25-29(24,26-10-2)15-17(22)12-19(23)28-18(11-16(3)13-21)14-27-30(7,8)20(4,5)6/h13,18H,9-12,14-15H2,1-8H3/b16-13+.
What are the key properties of [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-diethoxyphosphoryl-3-oxobutanoate?
[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-diethoxyphosphoryl-3-oxobutanoate has a molecular weight of 576.48 g/mol, XLogP of 5.87, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-diethoxyphosphoryl-3-oxobutanoate is sourced from PubChem (CID 14378830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).