2-[(1~{S},3~{R})-2,2,3-trimethyl-4-oxo-cyclopentyl]acetic acid
CNP0351817.1 · C10H16O3 · View on COCONUT ↗
Identifiers
| IUPAC Name | 2-[(1~{S},3~{R})-2,2,3-trimethyl-4-oxo-cyclopentyl]acetic acid |
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| COCONUT ID | CNP0351817.1 |
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| InChIKey | VRCGDJCVKWWRME-BQBZGAKWSA-N |
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| InChI | InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/t6-,7-/m0/s1 |
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| SMILES | C[C@H]1C(=O)C[C@@H](CC(=O)O)C1(C)C |
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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) | 1.71 |
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| TPSA | 54.37 |
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| H-Bond Donors / Acceptors | 1 / 2 |
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| Rotatable Bonds | 2 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.71 |
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| NP-likeness | 1.73 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Monoterpenoids |
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| NP Class | Pinane 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.
