About (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid
(Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid (PubChem CID 70389897) has the molecular formula C27H50O4Si
and a molecular weight of 466.78 g/mol. Its IUPAC name is (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid.
Molecular Properties
| Compound Name | (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid |
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| PubChem CID | 70389897 |
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| Molecular Formula | C27H50O4Si |
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| Molecular Weight | 466.78 g/mol |
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| Exact Mass | 466.35 |
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| IUPAC Name | (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid |
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| SMILES | CCCCCC(C)(CCC1=CCC(O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C |
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| InChI | InChI=1S/C27H50O4Si/c1-8-9-14-20-27(5,31-32(6,7)26(2,3)4)21-19-22-17-18-24(28)23(22)15-12-10-11-13-16-25(29)30/h10,12,17,23-24,28H,8-9,11,13-16,18-21H2,1-7H3,(H,29,30)/b12-10-/t23-,24?,27?/m1/s1 |
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| InChIKey | UXQZLUYPNXNELA-WLCNMWBRSA-N |
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| XLogP | 7.64 |
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| TPSA | 66.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 15 |
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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 | 466.78 |
| LogP ≤ 5 | 7.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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 (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid (CID 70389897) is (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid is CCCCCC(C)(CCC1=CCC(O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid?
The InChIKey is UXQZLUYPNXNELA-WLCNMWBRSA-N. The full InChI is InChI=1S/C27H50O4Si/c1-8-9-14-20-27(5,31-32(6,7)26(2,3)4)21-19-22-17-18-24(28)23(22)15-12-10-11-13-16-25(29)30/h10,12,17,23-24,28H,8-9,11,13-16,18-21H2,1-7H3,(H,29,30)/b12-10-/t23-,24?,27?/m1/s1.
What are the key properties of (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid?
(Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid has a molecular weight of 466.78 g/mol, XLogP of 7.64, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 70389897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).