About [(E,3R)-6-iodo-5-methyl-1-tri(propan-2-yl)silylhex-5-en-1-yn-3-yl] acetate
[(E,3R)-6-iodo-5-methyl-1-tri(propan-2-yl)silylhex-5-en-1-yn-3-yl] acetate (PubChem CID 101457589) has the molecular formula C18H31IO2Si
and a molecular weight of 434.43 g/mol. Its IUPAC name is [(E,3R)-6-iodo-5-methyl-1-tri(propan-2-yl)silylhex-5-en-1-yn-3-yl] acetate.
Molecular Properties
| Compound Name | [(E,3R)-6-iodo-5-methyl-1-tri(propan-2-yl)silylhex-5-en-1-yn-3-yl] acetate |
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| PubChem CID | 101457589 |
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| Molecular Formula | C18H31IO2Si |
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| Molecular Weight | 434.43 g/mol |
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| Exact Mass | 434.11 |
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| IUPAC Name | [(E,3R)-6-iodo-5-methyl-1-tri(propan-2-yl)silylhex-5-en-1-yn-3-yl] acetate |
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| SMILES | CC(=O)O[C@@H](C#C[Si](C(C)C)(C(C)C)C(C)C)C/C(C)=C/I |
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| InChI | InChI=1S/C18H31IO2Si/c1-13(2)22(14(3)4,15(5)6)10-9-18(21-17(8)20)11-16(7)12-19/h12-15,18H,11H2,1-8H3/b16-12+/t18-/m0/s1 |
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| InChIKey | ALFLSHVJDAJBLV-QIPRVMPFSA-N |
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| XLogP | 5.87 |
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| TPSA | 26.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 22 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 434.43 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E,3R)-6-iodo-5-methyl-1-tri(propan-2-yl)silylhex-5-en-1-yn-3-yl] acetate?
The IUPAC name of [(E,3R)-6-iodo-5-methyl-1-tri(propan-2-yl)silylhex-5-en-1-yn-3-yl] acetate (CID 101457589) is [(E,3R)-6-iodo-5-methyl-1-tri(propan-2-yl)silylhex-5-en-1-yn-3-yl] acetate.
What is the SMILES notation for [(E,3R)-6-iodo-5-methyl-1-tri(propan-2-yl)silylhex-5-en-1-yn-3-yl] acetate?
The canonical SMILES for [(E,3R)-6-iodo-5-methyl-1-tri(propan-2-yl)silylhex-5-en-1-yn-3-yl] acetate is CC(=O)O[C@@H](C#C[Si](C(C)C)(C(C)C)C(C)C)C/C(C)=C/I.
What is the InChIKey of [(E,3R)-6-iodo-5-methyl-1-tri(propan-2-yl)silylhex-5-en-1-yn-3-yl] acetate?
The InChIKey is ALFLSHVJDAJBLV-QIPRVMPFSA-N. The full InChI is InChI=1S/C18H31IO2Si/c1-13(2)22(14(3)4,15(5)6)10-9-18(21-17(8)20)11-16(7)12-19/h12-15,18H,11H2,1-8H3/b16-12+/t18-/m0/s1.
What are the key properties of [(E,3R)-6-iodo-5-methyl-1-tri(propan-2-yl)silylhex-5-en-1-yn-3-yl] acetate?
[(E,3R)-6-iodo-5-methyl-1-tri(propan-2-yl)silylhex-5-en-1-yn-3-yl] acetate has a molecular weight of 434.43 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-6-iodo-5-methyl-1-tri(propan-2-yl)silylhex-5-en-1-yn-3-yl] acetate is sourced from PubChem (CID 101457589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).