Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 08:05:56 UTC |
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Updated at | 2022-09-09 08:05:56 UTC |
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NP-MRD ID | NP0281630 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {2-[(5,6-dimethylcyclohexa-1,5-dien-1-yl)methyl]-4-methylfuran-3-yl}methyl 4-methylpent-2-enoate |
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Description | {2-[(5,6-Dimethylcyclohexa-1,5-dien-1-yl)methyl]-4-methylfuran-3-yl}methyl 4-methylpent-2-enoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. {2-[(5,6-Dimethylcyclohexa-1,5-dien-1-yl)methyl]-4-methylfuran-3-yl}methyl 4-methylpent-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C=CC(=O)OCC1=C(CC2=CCCC(C)=C2C)OC=C1C InChI=1S/C21H28O3/c1-14(2)9-10-21(22)24-13-19-16(4)12-23-20(19)11-18-8-6-7-15(3)17(18)5/h8-10,12,14H,6-7,11,13H2,1-5H3 |
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Synonyms | Value | Source |
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{2-[(5,6-dimethylcyclohexa-1,5-dien-1-yl)methyl]-4-methylfuran-3-yl}methyl 4-methylpent-2-enoic acid | Generator |
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Chemical Formula | C21H28O3 |
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Average Mass | 328.4520 Da |
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Monoisotopic Mass | 328.20384 Da |
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IUPAC Name | {2-[(5,6-dimethylcyclohexa-1,5-dien-1-yl)methyl]-4-methylfuran-3-yl}methyl 4-methylpent-2-enoate |
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Traditional Name | {2-[(5,6-dimethylcyclohexa-1,5-dien-1-yl)methyl]-4-methylfuran-3-yl}methyl 4-methylpent-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C=CC(=O)OCC1=C(CC2=CCCC(C)=C2C)OC=C1C |
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InChI Identifier | InChI=1S/C21H28O3/c1-14(2)9-10-21(22)24-13-19-16(4)12-23-20(19)11-18-8-6-7-15(3)17(18)5/h8-10,12,14H,6-7,11,13H2,1-5H3 |
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InChI Key | WVTBXBYPYMHVRA-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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Furan
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Heteroaromatic compound
- Carboxylic acid ester
- Organoheterocyclic compound
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Oxacycle
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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