Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 03:36:20 UTC |
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Updated at | 2022-09-10 03:36:20 UTC |
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NP-MRD ID | NP0294870 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4-hydroxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate |
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Description | Methyl 4-hydroxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. Methyl 4-hydroxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC=C(C(C)C(O)C=CC1=CC=CC=C1)C(=O)OC InChI=1S/C16H20O4/c1-12(14(11-19-2)16(18)20-3)15(17)10-9-13-7-5-4-6-8-13/h4-12,15,17H,1-3H3 |
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Synonyms | Value | Source |
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Methyl 4-hydroxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoic acid | Generator |
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Chemical Formula | C16H20O4 |
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Average Mass | 276.3320 Da |
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Monoisotopic Mass | 276.13616 Da |
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IUPAC Name | methyl 4-hydroxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate |
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Traditional Name | methyl 4-hydroxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC=C(C(C)C(O)C=CC1=CC=CC=C1)C(=O)OC |
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InChI Identifier | InChI=1S/C16H20O4/c1-12(14(11-19-2)16(18)20-3)15(17)10-9-13-7-5-4-6-8-13/h4-12,15,17H,1-3H3 |
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InChI Key | REMSURQDUDTWHG-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamyl alcohols |
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Sub Class | Not Available |
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Direct Parent | Cinnamyl alcohols |
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Alternative Parents | |
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Substituents | - Cinnamyl alcohol
- Styrene
- Fatty acid ester
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Vinylogous ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Carboxylic acid ester
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- 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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