7338-27-4
CNP0268165.0 · C6H8O4 · View on COCONUT ↗
Identifiers
| Name | 7338-27-4 |
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| IUPAC Name | 4-methoxy-2-methylene-4-oxo-butanoic acid |
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| COCONUT ID | CNP0268165.0 |
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| InChIKey | OIYTYGOUZOARSH-UHFFFAOYSA-N |
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| InChI | InChI=1S/C6H8O4/c1-4(6(8)9)3-5(7)10-2/h1,3H2,2H3,(H,8,9) |
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| SMILES | C=C(CC(=O)OC)C(=O)O |
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Properties
| Molecular Formula | C6H8O4 |
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| Molecular Weight | 144.13 |
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| Exact Mass | 144.04226 |
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| Log P (ALogP) | 0.19 |
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| TPSA | 63.60 |
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| H-Bond Donors / Acceptors | 1 / 3 |
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| Rotatable Bonds | 3 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.45 |
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| NP-likeness | 1.43 |
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Classification
| NP Pathway | Fatty acids |
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| NP Superclass | Fatty Acids and Conjugates |
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| NP Class | Branched fatty acids |
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| Chemical Superclass | Lipids and lipid-like molecules |
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| Chemical Class | Fatty Acyls |
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| Chemical Subclass | Fatty acids and conjugates |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
