Isobornyl acetate
CNP0222907.8 · C12H20O2 · View on COCONUT ↗
Identifiers
| Name | Isobornyl acetate |
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| IUPAC Name | [(1~{R},2~{R},4~{R})-1,7,7-trimethylnorbornan-2-yl] acetate |
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| COCONUT ID | CNP0222907.8 |
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| CAS | 125-12-2, 17283-45-3 |
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| InChIKey | KGEKLUUHTZCSIP-FOGDFJRCSA-N |
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| InChI | InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m1/s1 |
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| SMILES | CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C |
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Properties
| Molecular Formula | C12H20O2 |
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| Molecular Weight | 196.29 |
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| Exact Mass | 196.14633 |
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| Log P (ALogP) | 2.76 |
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| TPSA | 26.30 |
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| H-Bond Donors / Acceptors | 0 / 2 |
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| Rotatable Bonds | 1 |
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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 | 2.33 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Monoterpenoids |
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| NP Class | Camphane 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.
