2-(4-Methylenecyclohexyl)propan-2-yl acetate
PubChem CID: 91691738
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| Compound Synonyms | terpiryl acetate, delta-terpenyl acetate, delta-terpinyl acetate, delta-terpineol acetate, .delta.-Terpineol, acetate, Terpinyl acetate, .delta.-, Terpineol, .delta.- acetate, CHEBI:132829, IWKXKWUCSZHJEK-UHFFFAOYSA-N, FT175236, 2-(4-Methylenecyclohexyl)propan-2-yl acetate, 2-(4-methylidenecyclohexyl)propan-2-yl acetate, Q63408965, Cyclohexanemethanol, .alpha.,.alpha.-dimethyl-4-methylene-, acetate |
|---|---|
| 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 | CC1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CC=O)OCCCCC=C)CC6))))))C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 231.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-methylidenecyclohexyl)propan-2-yl acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O2 |
| Scaffold Graph Node Bond Level | C=C1CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IWKXKWUCSZHJEK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 3.0 |
| Synonyms | delta-terpinyl acetate |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, COC(C)=O |
| Compound Name | 2-(4-Methylenecyclohexyl)propan-2-yl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.415098 |
| Inchi | InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h11H,1,5-8H2,2-4H3 |
| Smiles | CC(=O)OC(C)(C)C1CCC(=C)CC1 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all