About 3-hexadecyl-2-[[3-hexadecyl-2-[(E)-hex-1-enyl]oxiran-2-yl]methoxymethyl]-2-[(E)-hex-1-enyl]oxirane
3-hexadecyl-2-[[3-hexadecyl-2-[(E)-hex-1-enyl]oxiran-2-yl]methoxymethyl]-2-[(E)-hex-1-enyl]oxirane (PubChem CID 142678536) has the molecular formula C50H94O3
and a molecular weight of 743.30 g/mol. Its IUPAC name is 3-hexadecyl-2-[[3-hexadecyl-2-[(E)-hex-1-enyl]oxiran-2-yl]methoxymethyl]-2-[(E)-hex-1-enyl]oxirane.
Molecular Properties
| Compound Name | 3-hexadecyl-2-[[3-hexadecyl-2-[(E)-hex-1-enyl]oxiran-2-yl]methoxymethyl]-2-[(E)-hex-1-enyl]oxirane |
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| PubChem CID | 142678536 |
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| Molecular Formula | C50H94O3 |
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| Molecular Weight | 743.30 g/mol |
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| Exact Mass | 742.72 |
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| IUPAC Name | 3-hexadecyl-2-[[3-hexadecyl-2-[(E)-hex-1-enyl]oxiran-2-yl]methoxymethyl]-2-[(E)-hex-1-enyl]oxirane |
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| SMILES | CCCC/C=C/C1(COCC2(/C=C/CCCC)OC2CCCCCCCCCCCCCCCC)OC1CCCCCCCCCCCCCCCC |
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| InChI | InChI=1S/C50H94O3/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-37-41-47-49(52-47,43-39-15-11-7-3)45-51-46-50(44-40-16-12-8-4)48(53-50)42-38-36-34-32-30-28-26-24-22-20-18-14-10-6-2/h39-40,43-44,47-48H,5-38,41-42,45-46H2,1-4H3/b43-39+,44-40+ |
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| InChIKey | SILDXSSMUJYLEH-UUHCYPSGSA-N |
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| XLogP | 16.51 |
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| TPSA | 34.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 42 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 743.30 |
| LogP ≤ 5 | 16.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-hexadecyl-2-[[3-hexadecyl-2-[(E)-hex-1-enyl]oxiran-2-yl]methoxymethyl]-2-[(E)-hex-1-enyl]oxirane?
The IUPAC name of 3-hexadecyl-2-[[3-hexadecyl-2-[(E)-hex-1-enyl]oxiran-2-yl]methoxymethyl]-2-[(E)-hex-1-enyl]oxirane (CID 142678536) is 3-hexadecyl-2-[[3-hexadecyl-2-[(E)-hex-1-enyl]oxiran-2-yl]methoxymethyl]-2-[(E)-hex-1-enyl]oxirane.
What is the SMILES notation for 3-hexadecyl-2-[[3-hexadecyl-2-[(E)-hex-1-enyl]oxiran-2-yl]methoxymethyl]-2-[(E)-hex-1-enyl]oxirane?
The canonical SMILES for 3-hexadecyl-2-[[3-hexadecyl-2-[(E)-hex-1-enyl]oxiran-2-yl]methoxymethyl]-2-[(E)-hex-1-enyl]oxirane is CCCC/C=C/C1(COCC2(/C=C/CCCC)OC2CCCCCCCCCCCCCCCC)OC1CCCCCCCCCCCCCCCC.
What is the InChIKey of 3-hexadecyl-2-[[3-hexadecyl-2-[(E)-hex-1-enyl]oxiran-2-yl]methoxymethyl]-2-[(E)-hex-1-enyl]oxirane?
The InChIKey is SILDXSSMUJYLEH-UUHCYPSGSA-N. The full InChI is InChI=1S/C50H94O3/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-37-41-47-49(52-47,43-39-15-11-7-3)45-51-46-50(44-40-16-12-8-4)48(53-50)42-38-36-34-32-30-28-26-24-22-20-18-14-10-6-2/h39-40,43-44,47-48H,5-38,41-42,45-46H2,1-4H3/b43-39+,44-40+.
What are the key properties of 3-hexadecyl-2-[[3-hexadecyl-2-[(E)-hex-1-enyl]oxiran-2-yl]methoxymethyl]-2-[(E)-hex-1-enyl]oxirane?
3-hexadecyl-2-[[3-hexadecyl-2-[(E)-hex-1-enyl]oxiran-2-yl]methoxymethyl]-2-[(E)-hex-1-enyl]oxirane has a molecular weight of 743.30 g/mol, XLogP of 16.51, 42 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-2-[[3-hexadecyl-2-[(E)-hex-1-enyl]oxiran-2-yl]methoxymethyl]-2-[(E)-hex-1-enyl]oxirane is sourced from PubChem (CID 142678536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).