2-tert-Butylcyclohexyl acetate, trans-
PubChem CID: 88481
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| Compound Synonyms | trans-2-tert-Butylcyclohexyl acetate, 20298-70-8, [(1R,2S)-2-tert-butylcyclohexyl] acetate, 2-tert-Butylcyclohexyl acetate, trans-, 0PJF54P94Y, Cyclohexanol, 2-(1,1-dimethylethyl)-, acetate, trans-, EINECS 243-719-7, Cyclohexanol, 2-(1,1-dimethylethyl)-, acetate, (1R,2S)-rel-, Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetate, (1R,2S)-rel-, DTXSID001014824, (1R,2S)-2-tert-butylcyclohexyl acetate, 2-TERT-BUTYLCYCLOHEXANOL ACETATE, TRANS-, CYCLOHEXANOL, 2-TERT-BUTYL-, ACETATE, TRANS-, UNII-0PJF54P94Y, SCHEMBL1551168, FINOAUDUYKVGDS-GHMZBOCLSA-N, DTXCID601471670, (1R,2S)-2-(tert-butyl)cyclohexyl acetate, DB-257138, O-T-BUTYLCYCLOHEXYL ACETATE (TRANS), Q27237067, 243-719-7 |
|---|---|
| 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 |
| Deep Smiles | CC=O)O[C@@H]CCCC[C@H]6CC)C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 203.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,2S)-2-tert-butylcyclohexyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O2 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | FINOAUDUYKVGDS-GHMZBOCLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | trans-2-tert-butyl cyclohexanol acetate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC |
| Compound Name | 2-tert-Butylcyclohexyl acetate, trans- |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H22O2/c1-9(13)14-11-8-6-5-7-10(11)12(2,3)4/h10-11H,5-8H2,1-4H3/t10-,11-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CCCC[C@H]1C(C)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Anisomeles Indica (Plant) Rel Props:Reference:https://doi.org/10.20959/wjpr20165-609