4-OXONONANOIC ACID
CNP0235547.0 · C9H16O3 · View on COCONUT ↗
Identifiers
| Name | 4-OXONONANOIC ACID |
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| IUPAC Name | 4-oxononanoic acid |
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| COCONUT ID | CNP0235547.0 |
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| CAS | 6064-52-4 |
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| InChIKey | PRDIIROHTWNJDB-UHFFFAOYSA-N |
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| InChI | InChI=1S/C9H16O3/c1-2-3-4-5-8(10)6-7-9(11)12/h2-7H2,1H3,(H,11,12) |
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| SMILES | CCCCCC(=O)CCC(=O)O |
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Properties
| Molecular Formula | C9H16O3 |
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| Molecular Weight | 172.22 |
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| Exact Mass | 172.10994 |
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| Log P (ALogP) | 2.00 |
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| TPSA | 54.37 |
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| H-Bond Donors / Acceptors | 1 / 2 |
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| Rotatable Bonds | 7 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.60 |
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| NP-likeness | 0.88 |
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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 | Oxo fatty acids |
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| Chemical Superclass | Organic acids and derivatives |
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| Chemical Class | Keto acids and derivatives |
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| Chemical Subclass | Medium-chain keto acids and derivatives |
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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.
