Myrtanyl acetate
PubChem CID: 119852
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| Compound Synonyms | Myrtanyl acetate, 29021-36-1, (6,6-Dimethylbicyclo[3.1.1]hept-2-yl)methyl acetate, (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl acetate, (6,6-Dimethylbicyclo(3.1.1)hept-2-yl)methyl acetate, (6,6-dimethyl-2-bicyclo(3.1.1)heptanyl)methyl acetate, EINECS 249-371-2, (-)-cis-Myrtanyl acetate, SCHEMBL11200423, DTXSID30865462, NS00051936, (6,6-Dimethylbicyclo[3.1.1]heptan-2-yl)methyl acetate, (6,6-Dimethylbicyclo[3.1.1]hept-2-yl)methyl 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 | C1CC2CC(C1)C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | CC=O)OCCCCCCC6C4C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 245.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O2 |
| Scaffold Graph Node Bond Level | C1CC2CC(C1)C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UWHRPSXEBAXLDR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.657 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.065 |
| Synonyms | myrtanyl acetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Myrtanyl 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.673398 |
| Inchi | InChI=1S/C12H20O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h9-11H,4-7H2,1-3H3 |
| Smiles | CC(=O)OCC1CCC2CC1C2(C)C |
| Nring | 3.0 |
| 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 Abies Alba (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1796 - 2. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all