Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 20:30:44 UTC |
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Updated at | 2022-09-06 20:30:44 UTC |
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NP-MRD ID | NP0237386 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-oxo-6-phenylhexa-2,4-diyn-1-yl 3-methylbut-2-enoate |
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Description | 6-Oxo-6-phenylhexa-2,4-diyn-1-yl 3-methylbut-2-enoate belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). 6-oxo-6-phenylhexa-2,4-diyn-1-yl 3-methylbut-2-enoate is found in Lonas annua. 6-Oxo-6-phenylhexa-2,4-diyn-1-yl 3-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)=CC(=O)OCC#CC#CC(=O)C1=CC=CC=C1 InChI=1S/C17H14O3/c1-14(2)13-17(19)20-12-8-4-7-11-16(18)15-9-5-3-6-10-15/h3,5-6,9-10,13H,12H2,1-2H3 |
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Synonyms | Value | Source |
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6-oxo-6-Phenylhexa-2,4-diyn-1-yl 3-methylbut-2-enoic acid | Generator |
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Chemical Formula | C17H14O3 |
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Average Mass | 266.2960 Da |
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Monoisotopic Mass | 266.09429 Da |
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IUPAC Name | 6-oxo-6-phenylhexa-2,4-diyn-1-yl 3-methylbut-2-enoate |
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Traditional Name | 6-oxo-6-phenylhexa-2,4-diyn-1-yl 3-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CC(=O)OCC#CC#CC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C17H14O3/c1-14(2)13-17(19)20-12-8-4-7-11-16(18)15-9-5-3-6-10-15/h3,5-6,9-10,13H,12H2,1-2H3 |
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InChI Key | WVTGXEAEOFUUTP-UHFFFAOYSA-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoyl derivatives |
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Direct Parent | Benzoyl derivatives |
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Alternative Parents | |
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Substituents | - Benzoyl
- Aryl ketone
- Fatty acid ester
- Fatty acyl
- Enoate ester
- Alpha,beta-unsaturated ketone
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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