About diethyl 3-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-4-[(Z)-prop-1-enyl]cyclopentane-1,1-dicarboxylate
diethyl 3-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-4-[(Z)-prop-1-enyl]cyclopentane-1,1-dicarboxylate (PubChem CID 11742319) has the molecular formula C22H38O5Si
and a molecular weight of 410.63 g/mol. Its IUPAC name is diethyl 3-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-4-[(Z)-prop-1-enyl]cyclopentane-1,1-dicarboxylate.
Molecular Properties
| Compound Name | diethyl 3-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-4-[(Z)-prop-1-enyl]cyclopentane-1,1-dicarboxylate |
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| PubChem CID | 11742319 |
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| Molecular Formula | C22H38O5Si |
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| Molecular Weight | 410.63 g/mol |
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| Exact Mass | 410.25 |
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| IUPAC Name | diethyl 3-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-4-[(Z)-prop-1-enyl]cyclopentane-1,1-dicarboxylate |
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| SMILES | C/C=C\C1CC(C(=O)OCC)(C(=O)OCC)CC1/C=C/O[Si](C)(C)C(C)(C)C |
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| InChI | InChI=1S/C22H38O5Si/c1-9-12-17-15-22(19(23)25-10-2,20(24)26-11-3)16-18(17)13-14-27-28(7,8)21(4,5)6/h9,12-14,17-18H,10-11,15-16H2,1-8H3/b12-9-,14-13+ |
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| InChIKey | TXFQIGDKZJYIHJ-FCCMOTEVSA-N |
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| XLogP | 5.24 |
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| TPSA | 61.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 410.63 |
| LogP ≤ 5 | 5.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 diethyl 3-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-4-[(Z)-prop-1-enyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-4-[(Z)-prop-1-enyl]cyclopentane-1,1-dicarboxylate (CID 11742319) is diethyl 3-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-4-[(Z)-prop-1-enyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-4-[(Z)-prop-1-enyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-4-[(Z)-prop-1-enyl]cyclopentane-1,1-dicarboxylate is C/C=C\C1CC(C(=O)OCC)(C(=O)OCC)CC1/C=C/O[Si](C)(C)C(C)(C)C.
What is the InChIKey of diethyl 3-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-4-[(Z)-prop-1-enyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is TXFQIGDKZJYIHJ-FCCMOTEVSA-N. The full InChI is InChI=1S/C22H38O5Si/c1-9-12-17-15-22(19(23)25-10-2,20(24)26-11-3)16-18(17)13-14-27-28(7,8)21(4,5)6/h9,12-14,17-18H,10-11,15-16H2,1-8H3/b12-9-,14-13+.
What are the key properties of diethyl 3-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-4-[(Z)-prop-1-enyl]cyclopentane-1,1-dicarboxylate?
diethyl 3-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-4-[(Z)-prop-1-enyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 410.63 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-4-[(Z)-prop-1-enyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11742319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).