Isotridecanoic acid
CNP0314744.0 · C13H26O2 · View on COCONUT ↗
Identifiers
| Name | Isotridecanoic acid |
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| IUPAC Name | 11-methyldodecanoic acid |
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| COCONUT ID | CNP0314744.0 |
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| CAS | 5681-98-1, 25448-24-2 |
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| InChIKey | SIOLDWZBFABPJU-UHFFFAOYSA-N |
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| InChI | InChI=1S/C13H26O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15) |
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| SMILES | CC(C)CCCCCCCCCC(=O)O |
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Properties
| Molecular Formula | C13H26O2 |
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| Molecular Weight | 214.35 |
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| Exact Mass | 214.19328 |
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| Log P (ALogP) | 4.24 |
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| TPSA | 37.30 |
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| H-Bond Donors / Acceptors | 1 / 1 |
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| Rotatable Bonds | 10 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.55 |
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| NP-likeness | 0.66 |
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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.
