About [3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
[3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 175537709) has the molecular formula C45H86O5Si
and a molecular weight of 735.26 g/mol. Its IUPAC name is [3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
Molecular Properties
| Compound Name | [3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate |
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| PubChem CID | 175537709 |
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| Molecular Formula | C45H86O5Si |
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| Molecular Weight | 735.26 g/mol |
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| Exact Mass | 734.62 |
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| IUPAC Name | [3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate |
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| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)C(O)[Si](C)(C)C(C)(C)C |
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| InChI | InChI=1S/C45H86O5Si/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(46)49-40-41(44(48)51(6,7)45(3,4)5)50-43(47)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h22-25,41,44,48H,8-21,26-40H2,1-7H3/b24-22-,25-23- |
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| InChIKey | YWQVJJIKRNPTJT-HKOLQMFGSA-N |
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| XLogP | 13.93 |
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| TPSA | 72.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 35 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 735.26 |
| LogP ≤ 5 | 13.93 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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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Analyze [3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 175537709) is [3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)C(O)[Si](C)(C)C(C)(C)C.
What is the InChIKey of [3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is YWQVJJIKRNPTJT-HKOLQMFGSA-N. The full InChI is InChI=1S/C45H86O5Si/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(46)49-40-41(44(48)51(6,7)45(3,4)5)50-43(47)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h22-25,41,44,48H,8-21,26-40H2,1-7H3/b24-22-,25-23-.
What are the key properties of [3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
[3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 735.26 g/mol, XLogP of 13.93, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 175537709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).