About (4R)-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-2-enyl]-4-methylcyclopent-2-en-1-one
(4R)-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-2-enyl]-4-methylcyclopent-2-en-1-one (PubChem CID 174150569) has the molecular formula C20H36O2Si
and a molecular weight of 336.59 g/mol. Its IUPAC name is (4R)-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-2-enyl]-4-methylcyclopent-2-en-1-one.
Molecular Properties
| Compound Name | (4R)-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-2-enyl]-4-methylcyclopent-2-en-1-one |
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| PubChem CID | 174150569 |
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| Molecular Formula | C20H36O2Si |
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| Molecular Weight | 336.59 g/mol |
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| Exact Mass | 336.25 |
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| IUPAC Name | (4R)-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-2-enyl]-4-methylcyclopent-2-en-1-one |
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| SMILES | C/C(=C\CCCCO[Si](C)(C)C(C)(C)C)CC1=C[C@H](C)CC1=O |
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| InChI | InChI=1S/C20H36O2Si/c1-16(13-18-14-17(2)15-19(18)21)11-9-8-10-12-22-23(6,7)20(3,4)5/h11,14,17H,8-10,12-13,15H2,1-7H3/b16-11+/t17-/m0/s1 |
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| InChIKey | ZKXBKWSJIRNCHR-YTBHAWNYSA-N |
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| XLogP | 6.05 |
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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 | 8 |
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| Heavy Atoms | 23 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 336.59 |
| LogP ≤ 5 | 6.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4R)-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-2-enyl]-4-methylcyclopent-2-en-1-one?
The IUPAC name of (4R)-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-2-enyl]-4-methylcyclopent-2-en-1-one (CID 174150569) is (4R)-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-2-enyl]-4-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4R)-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-2-enyl]-4-methylcyclopent-2-en-1-one?
The canonical SMILES for (4R)-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-2-enyl]-4-methylcyclopent-2-en-1-one is C/C(=C\CCCCO[Si](C)(C)C(C)(C)C)CC1=C[C@H](C)CC1=O.
What is the InChIKey of (4R)-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-2-enyl]-4-methylcyclopent-2-en-1-one?
The InChIKey is ZKXBKWSJIRNCHR-YTBHAWNYSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-16(13-18-14-17(2)15-19(18)21)11-9-8-10-12-22-23(6,7)20(3,4)5/h11,14,17H,8-10,12-13,15H2,1-7H3/b16-11+/t17-/m0/s1.
What are the key properties of (4R)-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-2-enyl]-4-methylcyclopent-2-en-1-one?
(4R)-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-2-enyl]-4-methylcyclopent-2-en-1-one has a molecular weight of 336.59 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-2-enyl]-4-methylcyclopent-2-en-1-one is sourced from PubChem (CID 174150569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).