About [2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoyl] 2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoate
[2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoyl] 2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoate (PubChem CID 22599452) has the molecular formula C50H94O7
and a molecular weight of 807.29 g/mol. Its IUPAC name is [2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoyl] 2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoate.
Molecular Properties
| Compound Name | [2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoyl] 2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoate |
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| PubChem CID | 22599452 |
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| Molecular Formula | C50H94O7 |
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| Molecular Weight | 807.29 g/mol |
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| Exact Mass | 806.70 |
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| IUPAC Name | [2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoyl] 2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoate |
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| SMILES | CCC/C=C/C(CCCCCCCCCCCCCCCC)C(O)(CO)C(=O)OC(=O)C(O)(CO)C(/C=C/CCC)CCCCCCCCCCCCCCCC |
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| InChI | InChI=1S/C50H94O7/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-37-41-45(39-35-11-7-3)49(55,43-51)47(53)57-48(54)50(56,44-52)46(40-36-12-8-4)42-38-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h35-36,39-40,45-46,51-52,55-56H,5-34,37-38,41-44H2,1-4H3/b39-35+,40-36+ |
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| InChIKey | KJKSASNXHVBPKT-MBIPSJRMSA-N |
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| XLogP | 13.19 |
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| TPSA | 124.29 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 42 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 807.29 |
| LogP ≤ 5 | 13.19 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoyl] 2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoate?
The IUPAC name of [2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoyl] 2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoate (CID 22599452) is [2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoyl] 2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoate.
What is the SMILES notation for [2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoyl] 2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoate?
The canonical SMILES for [2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoyl] 2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoate is CCC/C=C/C(CCCCCCCCCCCCCCCC)C(O)(CO)C(=O)OC(=O)C(O)(CO)C(/C=C/CCC)CCCCCCCCCCCCCCCC.
What is the InChIKey of [2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoyl] 2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoate?
The InChIKey is KJKSASNXHVBPKT-MBIPSJRMSA-N. The full InChI is InChI=1S/C50H94O7/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-37-41-45(39-35-11-7-3)49(55,43-51)47(53)57-48(54)50(56,44-52)46(40-36-12-8-4)42-38-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h35-36,39-40,45-46,51-52,55-56H,5-34,37-38,41-44H2,1-4H3/b39-35+,40-36+.
What are the key properties of [2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoyl] 2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoate?
[2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoyl] 2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoate has a molecular weight of 807.29 g/mol, XLogP of 13.19, 42 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoyl] 2-hydroxy-2-(hydroxymethyl)-3-[(E)-pent-1-enyl]nonadecanoate is sourced from PubChem (CID 22599452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).