3-Methyloctanoic acid
CNP0541477.0 · C9H18O2 · View on COCONUT ↗
Identifiers
| Name | 3-Methyloctanoic acid |
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| IUPAC Name | 3-methyloctanoic acid |
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| COCONUT ID | CNP0541477.0 |
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| InChIKey | YKSWLQPMYFCNBG-UHFFFAOYSA-N |
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| InChI | InChI=1S/C9H18O2/c1-3-4-5-6-8(2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11) |
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| SMILES | CCCCCC(C)CC(=O)O |
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Properties
| Molecular Formula | C9H18O2 |
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| Molecular Weight | 158.24 |
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| Exact Mass | 158.13068 |
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| Log P (ALogP) | 2.68 |
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| TPSA | 37.30 |
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| H-Bond Donors / Acceptors | 1 / 1 |
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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 | 0.60 |
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| NP-likeness | 1.07 |
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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.
