21651-54-7
CNP0316681.2 · C10H16O3 · View on COCONUT ↗
Identifiers
| Name | 21651-54-7 |
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| IUPAC Name | (1~{S},2~{R},5~{R})-2-methyl-5-[(1~{R})-1-methyl-2-oxo-ethyl]cyclopentanecarboxylic acid |
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| COCONUT ID | CNP0316681.2 |
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| InChIKey | RGTMAXSVLBZNEL-XAVMHZPKSA-N |
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| InChI | InChI=1S/C10H16O3/c1-6-3-4-8(7(2)5-11)9(6)10(12)13/h5-9H,3-4H2,1-2H3,(H,12,13)/t6-,7+,8-,9+/m1/s1 |
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| SMILES | C[C@@H]1CC[C@H]([C@@H](C)C=O)[C@H]1C(=O)O |
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Properties
| Molecular Formula | C10H16O3 |
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| Molecular Weight | 184.23 |
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| Exact Mass | 184.10994 |
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| Log P (ALogP) | 1.57 |
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| TPSA | 54.37 |
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| H-Bond Donors / Acceptors | 1 / 2 |
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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 | 0.68 |
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| NP-likeness | 2.18 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Monoterpenoids |
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| NP Class | Iridoids monoterpenoids |
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| Chemical Superclass | Lipids and lipid-like molecules |
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| Chemical Class | Prenol lipids |
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| Chemical Subclass | Monoterpenoids |
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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.
