Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 02:32:41 UTC |
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Updated at | 2022-09-11 02:32:41 UTC |
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NP-MRD ID | NP0308629 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4-[(1e)-2-acetyl-4-oxoundec-1-en-1-yl]-6-propylpyridine-3-carboxylate |
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Description | Methyl 4-[(E)-2-acetyl-4-oxoundec-1-enyl]-6-propylnicotinate belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Based on a literature review very few articles have been published on methyl 4-[(E)-2-acetyl-4-oxoundec-1-enyl]-6-propylnicotinate. |
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Structure | CCCCCCCC(=O)C\C(=C/C1=CC(CCC)=NC=C1C(=O)OC)C(C)=O InChI=1S/C23H33NO4/c1-5-7-8-9-10-12-21(26)15-18(17(3)25)13-19-14-20(11-6-2)24-16-22(19)23(27)28-4/h13-14,16H,5-12,15H2,1-4H3/b18-13+ |
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Synonyms | Value | Source |
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Methyl 4-[(e)-2-acetyl-4-oxoundec-1-enyl]-6-propylnicotinic acid | Generator |
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Chemical Formula | C23H33NO4 |
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Average Mass | 387.5200 Da |
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Monoisotopic Mass | 387.24096 Da |
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IUPAC Name | methyl 4-[(1E)-2-acetyl-4-oxoundec-1-en-1-yl]-6-propylpyridine-3-carboxylate |
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Traditional Name | methyl 4-[(1E)-2-acetyl-4-oxoundec-1-en-1-yl]-6-propylpyridine-3-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCC(=O)C\C(=C/C1=CC(CCC)=NC=C1C(=O)OC)C(C)=O |
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InChI Identifier | InChI=1S/C23H33NO4/c1-5-7-8-9-10-12-21(26)15-18(17(3)25)13-19-14-20(11-6-2)24-16-22(19)23(27)28-4/h13-14,16H,5-12,15H2,1-4H3/b18-13+ |
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InChI Key | IWAPLOITRVNZAP-QGOAFFKASA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyridines and derivatives |
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Sub Class | Pyridinecarboxylic acids and derivatives |
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Direct Parent | Pyridinecarboxylic acids |
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Alternative Parents | |
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Substituents | - Pyridine carboxylic acid
- Alpha-branched alpha,beta-unsaturated-ketone
- Acryloyl-group
- Enone
- Methyl ester
- Alpha,beta-unsaturated ketone
- Heteroaromatic compound
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Azacycle
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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