About 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-13-phenoxytridec-1-enyl]-1-hydroxycyclohexyl]acetic acid
2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-13-phenoxytridec-1-enyl]-1-hydroxycyclohexyl]acetic acid (PubChem CID 22074436) has the molecular formula C33H56O5Si
and a molecular weight of 560.89 g/mol. Its IUPAC name is 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-13-phenoxytridec-1-enyl]-1-hydroxycyclohexyl]acetic acid.
Molecular Properties
| Compound Name | 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-13-phenoxytridec-1-enyl]-1-hydroxycyclohexyl]acetic acid |
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| PubChem CID | 22074436 |
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| Molecular Formula | C33H56O5Si |
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| Molecular Weight | 560.89 g/mol |
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| Exact Mass | 560.39 |
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| IUPAC Name | 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-13-phenoxytridec-1-enyl]-1-hydroxycyclohexyl]acetic acid |
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| SMILES | CC(C)(C)[Si](C)(C)OC(/C=C/C1CCCC(O)(CC(=O)O)C1)CCCCCCCCCCOc1ccccc1 |
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| InChI | InChI=1S/C33H56O5Si/c1-32(2,3)39(4,5)38-30(23-22-28-18-17-24-33(36,26-28)27-31(34)35)21-13-10-8-6-7-9-11-16-25-37-29-19-14-12-15-20-29/h12,14-15,19-20,22-23,28,30,36H,6-11,13,16-18,21,24-27H2,1-5H3,(H,34,35)/b23-22+ |
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| InChIKey | XBTSCMWHDCTDBY-GHVJWSGMSA-N |
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| XLogP | 8.92 |
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| TPSA | 75.99 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.89 |
| LogP ≤ 5 | 8.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-13-phenoxytridec-1-enyl]-1-hydroxycyclohexyl]acetic acid?
The IUPAC name of 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-13-phenoxytridec-1-enyl]-1-hydroxycyclohexyl]acetic acid (CID 22074436) is 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-13-phenoxytridec-1-enyl]-1-hydroxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-13-phenoxytridec-1-enyl]-1-hydroxycyclohexyl]acetic acid?
The canonical SMILES for 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-13-phenoxytridec-1-enyl]-1-hydroxycyclohexyl]acetic acid is CC(C)(C)[Si](C)(C)OC(/C=C/C1CCCC(O)(CC(=O)O)C1)CCCCCCCCCCOc1ccccc1.
What is the InChIKey of 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-13-phenoxytridec-1-enyl]-1-hydroxycyclohexyl]acetic acid?
The InChIKey is XBTSCMWHDCTDBY-GHVJWSGMSA-N. The full InChI is InChI=1S/C33H56O5Si/c1-32(2,3)39(4,5)38-30(23-22-28-18-17-24-33(36,26-28)27-31(34)35)21-13-10-8-6-7-9-11-16-25-37-29-19-14-12-15-20-29/h12,14-15,19-20,22-23,28,30,36H,6-11,13,16-18,21,24-27H2,1-5H3,(H,34,35)/b23-22+.
What are the key properties of 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-13-phenoxytridec-1-enyl]-1-hydroxycyclohexyl]acetic acid?
2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-13-phenoxytridec-1-enyl]-1-hydroxycyclohexyl]acetic acid has a molecular weight of 560.89 g/mol, XLogP of 8.92, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-13-phenoxytridec-1-enyl]-1-hydroxycyclohexyl]acetic acid is sourced from PubChem (CID 22074436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).