About methyl (7Z)-7-[2-[(Z)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate
methyl (7Z)-7-[2-[(Z)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate (PubChem CID 173400556) has the molecular formula C27H46O4Si
and a molecular weight of 462.75 g/mol. Its IUPAC name is methyl (7Z)-7-[2-[(Z)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate.
Molecular Properties
| Compound Name | methyl (7Z)-7-[2-[(Z)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate |
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| PubChem CID | 173400556 |
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| Molecular Formula | C27H46O4Si |
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| Molecular Weight | 462.75 g/mol |
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| Exact Mass | 462.32 |
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| IUPAC Name | methyl (7Z)-7-[2-[(Z)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate |
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| SMILES | CCCCCC(/C=C(\O[SiH](C)C)C1C=CC(=O)/C1=C\CCCCCC(=O)OC)C(C)(C)C |
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| InChI | InChI=1S/C27H46O4Si/c1-8-9-12-15-21(27(2,3)4)20-25(31-32(6)7)23-18-19-24(28)22(23)16-13-10-11-14-17-26(29)30-5/h16,18-21,23,32H,8-15,17H2,1-7H3/b22-16-,25-20- |
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| InChIKey | FRTOYVUPDXQACC-RLROSECGSA-N |
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| XLogP | 6.92 |
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| TPSA | 52.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 462.75 |
| LogP ≤ 5 | 6.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (7Z)-7-[2-[(Z)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate?
The IUPAC name of methyl (7Z)-7-[2-[(Z)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate (CID 173400556) is methyl (7Z)-7-[2-[(Z)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate.
What is the SMILES notation for methyl (7Z)-7-[2-[(Z)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate?
The canonical SMILES for methyl (7Z)-7-[2-[(Z)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate is CCCCCC(/C=C(\O[SiH](C)C)C1C=CC(=O)/C1=C\CCCCCC(=O)OC)C(C)(C)C.
What is the InChIKey of methyl (7Z)-7-[2-[(Z)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate?
The InChIKey is FRTOYVUPDXQACC-RLROSECGSA-N. The full InChI is InChI=1S/C27H46O4Si/c1-8-9-12-15-21(27(2,3)4)20-25(31-32(6)7)23-18-19-24(28)22(23)16-13-10-11-14-17-26(29)30-5/h16,18-21,23,32H,8-15,17H2,1-7H3/b22-16-,25-20-.
What are the key properties of methyl (7Z)-7-[2-[(Z)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate?
methyl (7Z)-7-[2-[(Z)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate has a molecular weight of 462.75 g/mol, XLogP of 6.92, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7Z)-7-[2-[(Z)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate is sourced from PubChem (CID 173400556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).