About ethyl (9Z)-9-[3-(benzenesulfonyl)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclopent-3-en-1-ylidene]nonanoate
ethyl (9Z)-9-[3-(benzenesulfonyl)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclopent-3-en-1-ylidene]nonanoate (PubChem CID 67874916) has the molecular formula C30H42O6S
and a molecular weight of 530.73 g/mol. Its IUPAC name is ethyl (9Z)-9-[3-(benzenesulfonyl)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclopent-3-en-1-ylidene]nonanoate.
Molecular Properties
| Compound Name | ethyl (9Z)-9-[3-(benzenesulfonyl)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclopent-3-en-1-ylidene]nonanoate |
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| PubChem CID | 67874916 |
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| Molecular Formula | C30H42O6S |
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| Molecular Weight | 530.73 g/mol |
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| Exact Mass | 530.27 |
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| IUPAC Name | ethyl (9Z)-9-[3-(benzenesulfonyl)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclopent-3-en-1-ylidene]nonanoate |
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| SMILES | CCCCCC(O)/C=C/C1C=C(S(=O)(=O)c2ccccc2)C(=O)/C1=C\CCCCCCCC(=O)OCC |
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| InChI | InChI=1S/C30H42O6S/c1-3-5-11-16-25(31)22-21-24-23-28(37(34,35)26-17-12-10-13-18-26)30(33)27(24)19-14-8-6-7-9-15-20-29(32)36-4-2/h10,12-13,17-19,21-25,31H,3-9,11,14-16,20H2,1-2H3/b22-21+,27-19- |
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| InChIKey | WJLDNKLDGSBMNM-UZTYUREUSA-N |
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| XLogP | 6.26 |
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| TPSA | 97.74 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.73 |
| LogP ≤ 5 | 6.26 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl (9Z)-9-[3-(benzenesulfonyl)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclopent-3-en-1-ylidene]nonanoate?
The IUPAC name of ethyl (9Z)-9-[3-(benzenesulfonyl)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclopent-3-en-1-ylidene]nonanoate (CID 67874916) is ethyl (9Z)-9-[3-(benzenesulfonyl)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclopent-3-en-1-ylidene]nonanoate.
What is the SMILES notation for ethyl (9Z)-9-[3-(benzenesulfonyl)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclopent-3-en-1-ylidene]nonanoate?
The canonical SMILES for ethyl (9Z)-9-[3-(benzenesulfonyl)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclopent-3-en-1-ylidene]nonanoate is CCCCCC(O)/C=C/C1C=C(S(=O)(=O)c2ccccc2)C(=O)/C1=C\CCCCCCCC(=O)OCC.
What is the InChIKey of ethyl (9Z)-9-[3-(benzenesulfonyl)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclopent-3-en-1-ylidene]nonanoate?
The InChIKey is WJLDNKLDGSBMNM-UZTYUREUSA-N. The full InChI is InChI=1S/C30H42O6S/c1-3-5-11-16-25(31)22-21-24-23-28(37(34,35)26-17-12-10-13-18-26)30(33)27(24)19-14-8-6-7-9-15-20-29(32)36-4-2/h10,12-13,17-19,21-25,31H,3-9,11,14-16,20H2,1-2H3/b22-21+,27-19-.
What are the key properties of ethyl (9Z)-9-[3-(benzenesulfonyl)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclopent-3-en-1-ylidene]nonanoate?
ethyl (9Z)-9-[3-(benzenesulfonyl)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclopent-3-en-1-ylidene]nonanoate has a molecular weight of 530.73 g/mol, XLogP of 6.26, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9Z)-9-[3-(benzenesulfonyl)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclopent-3-en-1-ylidene]nonanoate is sourced from PubChem (CID 67874916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).