About tert-butyl-[(3S,5R)-3-(1-iodohept-1-yn-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane
tert-butyl-[(3S,5R)-3-(1-iodohept-1-yn-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane (PubChem CID 101343229) has the molecular formula C23H39IOSi
and a molecular weight of 486.55 g/mol. Its IUPAC name is tert-butyl-[(3S,5R)-3-(1-iodohept-1-yn-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane.
Molecular Properties
| Compound Name | tert-butyl-[(3S,5R)-3-(1-iodohept-1-yn-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane |
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| PubChem CID | 101343229 |
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| Molecular Formula | C23H39IOSi |
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| Molecular Weight | 486.55 g/mol |
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| Exact Mass | 486.18 |
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| IUPAC Name | tert-butyl-[(3S,5R)-3-(1-iodohept-1-yn-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane |
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| SMILES | C=C(C)[C@H]1CC(O[Si](C)(C)C(C)(C)C)=C(C)[C@H](C(C#CI)CCCC)C1 |
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| InChI | InChI=1S/C23H39IOSi/c1-10-11-12-19(13-14-24)21-15-20(17(2)3)16-22(18(21)4)25-26(8,9)23(5,6)7/h19-21H,2,10-12,15-16H2,1,3-9H3/t19?,20-,21-/m1/s1 |
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| InChIKey | PEAKSSHWXDOOIF-RWLBOTFQSA-N |
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| XLogP | 8.09 |
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| TPSA | 9.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.55 |
| LogP ≤ 5 | 8.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl-[(3S,5R)-3-(1-iodohept-1-yn-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(3S,5R)-3-(1-iodohept-1-yn-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane (CID 101343229) is tert-butyl-[(3S,5R)-3-(1-iodohept-1-yn-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3S,5R)-3-(1-iodohept-1-yn-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(3S,5R)-3-(1-iodohept-1-yn-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane is C=C(C)[C@H]1CC(O[Si](C)(C)C(C)(C)C)=C(C)[C@H](C(C#CI)CCCC)C1.
What is the InChIKey of tert-butyl-[(3S,5R)-3-(1-iodohept-1-yn-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane?
The InChIKey is PEAKSSHWXDOOIF-RWLBOTFQSA-N. The full InChI is InChI=1S/C23H39IOSi/c1-10-11-12-19(13-14-24)21-15-20(17(2)3)16-22(18(21)4)25-26(8,9)23(5,6)7/h19-21H,2,10-12,15-16H2,1,3-9H3/t19?,20-,21-/m1/s1.
What are the key properties of tert-butyl-[(3S,5R)-3-(1-iodohept-1-yn-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane?
tert-butyl-[(3S,5R)-3-(1-iodohept-1-yn-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane has a molecular weight of 486.55 g/mol, XLogP of 8.09, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S,5R)-3-(1-iodohept-1-yn-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane is sourced from PubChem (CID 101343229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).