16958-25-1
CNP0258429.2 · C6H12O2 · View on COCONUT ↗
Identifiers
| Name | 16958-25-1 |
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| IUPAC Name | (3~{R})-3-methylpentanoic acid |
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| COCONUT ID | CNP0258429.2 |
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| InChIKey | IGIDLTISMCAULB-RXMQYKEDSA-N |
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| InChI | InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m1/s1 |
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| SMILES | CC[C@@H](C)CC(=O)O |
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Properties
| Molecular Formula | C6H12O2 |
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| Molecular Weight | 116.16 |
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| Exact Mass | 116.08373 |
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| Log P (ALogP) | 1.51 |
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| TPSA | 37.30 |
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| H-Bond Donors / Acceptors | 1 / 1 |
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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 | 0.61 |
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| NP-likeness | 1.03 |
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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.
