Isoketocamphoric acid
CNP0003611.0 · C10H16O5 · View on COCONUT ↗
Identifiers
| Name | Isoketocamphoric acid |
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| IUPAC Name | 3-(1,1-dimethyl-2-oxo-propyl)pentanedioic acid |
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| COCONUT ID | CNP0003611.0 |
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| InChIKey | WLXCRBOZJKAXCC-UHFFFAOYSA-N |
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| InChI | InChI=1S/C10H16O5/c1-6(11)10(2,3)7(4-8(12)13)5-9(14)15/h7H,4-5H2,1-3H3,(H,12,13)(H,14,15) |
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| SMILES | CC(=O)C(C)(C)C(CC(=O)O)CC(=O)O |
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Properties
| Molecular Formula | C10H16O5 |
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| Molecular Weight | 216.23 |
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| Exact Mass | 216.09977 |
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| Log P (ALogP) | 1.17 |
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| TPSA | 91.67 |
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| H-Bond Donors / Acceptors | 2 / 3 |
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| Rotatable Bonds | 6 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.69 |
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| NP-likeness | 0.49 |
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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 | Dicarboxylic 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.
