About (E)-3-[4-[3-(1-adamantyl)-4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]acetyl]oxyphenyl]phenyl]prop-2-enoic acid
(E)-3-[4-[3-(1-adamantyl)-4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]acetyl]oxyphenyl]phenyl]prop-2-enoic acid (PubChem CID 46834946) has the molecular formula C33H38O9
and a molecular weight of 578.66 g/mol. Its IUPAC name is (E)-3-[4-[3-(1-adamantyl)-4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]acetyl]oxyphenyl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[3-(1-adamantyl)-4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]acetyl]oxyphenyl]phenyl]prop-2-enoic acid |
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| PubChem CID | 46834946 |
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| Molecular Formula | C33H38O9 |
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| Molecular Weight | 578.66 g/mol |
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| Exact Mass | 578.25 |
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| IUPAC Name | (E)-3-[4-[3-(1-adamantyl)-4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]acetyl]oxyphenyl]phenyl]prop-2-enoic acid |
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| SMILES | O=C(O)/C=C/c1ccc(-c2ccc(OC(=O)COCCOCCOCC(=O)O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1 |
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| InChI | InChI=1S/C33H38O9/c34-30(35)8-3-22-1-4-26(5-2-22)27-6-7-29(42-32(38)21-41-12-10-39-9-11-40-20-31(36)37)28(16-27)33-17-23-13-24(18-33)15-25(14-23)19-33/h1-8,16,23-25H,9-15,17-21H2,(H,34,35)(H,36,37)/b8-3+ |
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| InChIKey | OAJIFPJXIMLQSO-FPYGCLRLSA-N |
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| XLogP | 4.96 |
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| TPSA | 128.59 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 578.66 |
| LogP ≤ 5 | 4.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]acetyl]oxyphenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]acetyl]oxyphenyl]phenyl]prop-2-enoic acid (CID 46834946) is (E)-3-[4-[3-(1-adamantyl)-4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]acetyl]oxyphenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(1-adamantyl)-4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]acetyl]oxyphenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(1-adamantyl)-4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]acetyl]oxyphenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2ccc(OC(=O)COCCOCCOCC(=O)O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1.
What is the InChIKey of (E)-3-[4-[3-(1-adamantyl)-4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]acetyl]oxyphenyl]phenyl]prop-2-enoic acid?
The InChIKey is OAJIFPJXIMLQSO-FPYGCLRLSA-N. The full InChI is InChI=1S/C33H38O9/c34-30(35)8-3-22-1-4-26(5-2-22)27-6-7-29(42-32(38)21-41-12-10-39-9-11-40-20-31(36)37)28(16-27)33-17-23-13-24(18-33)15-25(14-23)19-33/h1-8,16,23-25H,9-15,17-21H2,(H,34,35)(H,36,37)/b8-3+.
What are the key properties of (E)-3-[4-[3-(1-adamantyl)-4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]acetyl]oxyphenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-(1-adamantyl)-4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]acetyl]oxyphenyl]phenyl]prop-2-enoic acid has a molecular weight of 578.66 g/mol, XLogP of 4.96, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(1-adamantyl)-4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]acetyl]oxyphenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 46834946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).