Myrtenyl methyl ether
PubChem CID: 15775107
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| Compound Synonyms | Myrtenyl methyl ether, 2-(Methoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene, Bicyclo[3.1.1]hept-2-ene, 2-(methoxymethyl)-6,6-dimethyl-, 2-(Methoxymethyl)-6,6-dimethylbicyclo(3.1.1)hept-2-ene, Bicyclo(3.1.1)hept-2-ene, 2-(methoxymethyl)-6,6-dimethyl-, SCHEMBL2894649 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C1)C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | COCC=CCCCC6C4C)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Description | Myrtenyl methyl ether is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Myrtenyl methyl ether is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Myrtenyl methyl ether can be found in hyssop and orange mint, which makes myrtenyl methyl ether a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 215.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18O |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMYAZJHVKQKHSD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8181818181818182 |
| Rotatable Bond Count | 2.0 |
| Synonyms | myrtenyl methyl ether |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC |
| Compound Name | Myrtenyl methyl ether |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 166.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.1076367999999994 |
| Inchi | InChI=1S/C11H18O/c1-11(2)9-5-4-8(7-12-3)10(11)6-9/h4,9-10H,5-7H2,1-3H3 |
| Smiles | CC1(C2CC=C(C1C2)COC)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Aquatica (Plant) Rel Props:Source_db:fooddb_chem_all