5-METHYL-4-OXOHEXANOIC ACID
CNP0329211.0 · C7H12O3 · View on COCONUT ↗
Identifiers
| Name | 5-METHYL-4-OXOHEXANOIC ACID |
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| IUPAC Name | 5-methyl-4-oxo-hexanoic acid |
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| COCONUT ID | CNP0329211.0 |
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| CAS | 41654-04-0 |
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| InChIKey | GQWLYLDUDAANSJ-UHFFFAOYSA-N |
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| InChI | InChI=1S/C7H12O3/c1-5(2)6(8)3-4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10) |
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| SMILES | CC(C)C(=O)CCC(=O)O |
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Properties
| Molecular Formula | C7H12O3 |
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| Molecular Weight | 144.17 |
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| Exact Mass | 144.07864 |
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| Log P (ALogP) | 1.08 |
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| TPSA | 54.37 |
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| H-Bond Donors / Acceptors | 1 / 2 |
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| Rotatable Bonds | 4 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.64 |
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| NP-likeness | 0.93 |
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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.
