About hexadecan-1-amine;(Z)-N-hexadecyloctadec-9-enamide;(Z)-octadec-9-enoic acid
hexadecan-1-amine;(Z)-N-hexadecyloctadec-9-enamide;(Z)-octadec-9-enoic acid (PubChem CID 166636656) has the molecular formula C68H136N2O3
and a molecular weight of 1029.85 g/mol. Its IUPAC name is hexadecan-1-amine;(Z)-N-hexadecyloctadec-9-enamide;(Z)-octadec-9-enoic acid.
Molecular Properties
| Compound Name | hexadecan-1-amine;(Z)-N-hexadecyloctadec-9-enamide;(Z)-octadec-9-enoic acid |
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| PubChem CID | 166636656 |
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| Molecular Formula | C68H136N2O3 |
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| Molecular Weight | 1029.85 g/mol |
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| Exact Mass | 1029.06 |
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| IUPAC Name | hexadecan-1-amine;(Z)-N-hexadecyloctadec-9-enamide;(Z)-octadec-9-enoic acid |
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| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCCCCCCCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCN |
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| InChI | InChI=1S/C34H67NO.C18H34O2.C16H35N/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(36)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17,19H,3-16,18,20-33H2,1-2H3,(H,35,36);9-10H,2-8,11-17H2,1H3,(H,19,20);2-17H2,1H3/b19-17-;10-9-; |
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| InChIKey | UVQNACMMKWQJDZ-ARQKROFQSA-N |
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| XLogP | 23.16 |
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| TPSA | 92.42 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 59 |
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| Heavy Atoms | 73 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1029.85 |
| LogP ≤ 5 | 23.16 |
| H-Bond Donors ≤ 5 | 3 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of hexadecan-1-amine;(Z)-N-hexadecyloctadec-9-enamide;(Z)-octadec-9-enoic acid?
The IUPAC name of hexadecan-1-amine;(Z)-N-hexadecyloctadec-9-enamide;(Z)-octadec-9-enoic acid (CID 166636656) is hexadecan-1-amine;(Z)-N-hexadecyloctadec-9-enamide;(Z)-octadec-9-enoic acid.
What is the SMILES notation for hexadecan-1-amine;(Z)-N-hexadecyloctadec-9-enamide;(Z)-octadec-9-enoic acid?
The canonical SMILES for hexadecan-1-amine;(Z)-N-hexadecyloctadec-9-enamide;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCCCCCCCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCN.
What is the InChIKey of hexadecan-1-amine;(Z)-N-hexadecyloctadec-9-enamide;(Z)-octadec-9-enoic acid?
The InChIKey is UVQNACMMKWQJDZ-ARQKROFQSA-N. The full InChI is InChI=1S/C34H67NO.C18H34O2.C16H35N/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(36)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17,19H,3-16,18,20-33H2,1-2H3,(H,35,36);9-10H,2-8,11-17H2,1H3,(H,19,20);2-17H2,1H3/b19-17-;10-9-;.
What are the key properties of hexadecan-1-amine;(Z)-N-hexadecyloctadec-9-enamide;(Z)-octadec-9-enoic acid?
hexadecan-1-amine;(Z)-N-hexadecyloctadec-9-enamide;(Z)-octadec-9-enoic acid has a molecular weight of 1029.85 g/mol, XLogP of 23.16, 59 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-1-amine;(Z)-N-hexadecyloctadec-9-enamide;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 166636656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).