(1S,2R,5S)-2-isopropyl-5-methylcyclohexyl acetate
PubChem CID: 62335
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| Compound Synonyms | 5157-89-1, (1S)-(+)-Menthyl acetate, (+)-menthyl acetate, (1S,2R,5S)-2-isopropyl-5-methylcyclohexyl acetate, [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] acetate, MFCD00062977, (dl)-Menthyl acetate, (+-)-Menthol acetate, (.+/-.)-Menthol acetate, menthol acetate, CYCLOHEXANOL, 5-METHYL-2-(1-METHYLETHYL)-, ACETATE, (1.ALPHA.,2.BETA.,5.ALPHA.)-, (+)-Acetoxy-p-menthane, DL-p-Menth-3-yl acetate, (+)-(1S)-Menthylacetate, SCHEMBL891570, 2-Isopropyl-5-methylcyclohexyl acetate, (1.alpha.,2.beta.,5.alpha.)-, acetic acid (1s)-menthyl ester, DTXSID701026539, (1S)-(+)-Menthyl acetate, 99%, HY-W317408, AS-76234, CS-0357100, M2631, NS00003028, T72555, (1S)-(+)-Menthyl acetate, analytical standard, (1S,2R,5S)-2-isopropyl-5-methylcyclohexylacetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | C[C@H]CC[C@@H][C@H]C6)OC=O)C))))CC)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Description | Component of peppermint oil. (±)-Menthyl acetate is found in many foods, some of which are herbs and spices, spearmint, cornmint, and ginger. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 198.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] acetate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O2 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XHXUANMFYXWVNG-WCQGTBRESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.265 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.024 |
| Synonyms | (+-)-Menthol acetate, (+-)-Menthyl acetate, (+/-)-Menthyl acetate, (±)-Menthyl acetate, (DL)-Menthyl acetate, DL-P-Menth-3-yl acetate, L-Menthyl acetic acid, Menthol acetate, Menthyl acetate, Menthyl acetic acid, p-Menth-3-yl acetate, DL-, (+)-menthyl-acetate, menthyl acetate, menthylacetate |
| Substituent Name | Menthane monoterpenoid, Monocyclic monoterpenoid, Acetate salt, Carboxylic acid ester, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC |
| Compound Name | (1S,2R,5S)-2-isopropyl-5-methylcyclohexyl 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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