Isomenthol acetate
PubChem CID: 11194962
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| Compound Synonyms | Isomenthol acetate, 20777-45-1, rel-(1R,2S,5S)-2-Isopropyl-5-methylcyclohexyl acetate, SCHEMBL23722957, DTXSID901020799 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Description | Isomenthol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Isomenthol acetate can be found in peppermint and spearmint, which makes isomenthol acetate a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 198.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] acetate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 3.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Molecular Formula | C12H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XHXUANMFYXWVNG-ZMLRMANQSA-N |
| Fcsp3 | 0.9166666666666666 |
| Rotatable Bond Count | 3.0 |
| Synonyms | (+-)-Isomenthol acetate, DL-Isomenthol acetate, Isomenthol acetate, Isomenthyl acetate, (1R,2S,5S)-5-Methyl-2-(propan-2-yl)cyclohexyl acetic acid, Isomenthol acetic acid |
| Compound Name | Isomenthol acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 198.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 198.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Esol | -3.3914972 |
| Inchi | InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11-,12+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Menthane monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:cmaup_ingredients