3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)isoxazole
PubChem CID: 3016055
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| Compound Synonyms | 39190-06-2, 3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)isoxazole, YR0MXN7PI9, EINECS 254-340-1, UNII-YR0MXN7PI9, DTXSID80192432, Isoxazole, 3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, 3-METHYL-5-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)ISOXAZOLE, SCHEMBL10645189, DTXCID90114923, NS00057853, 3-methyl-5-(2,6,6-trimethyl-1-cyclohexenyl)-isoxazole, 3-methyl-5-[2,6,6-trimethylcyclohex-1-en-1-yl]-isoxazole, 3-methyl-5-[2,6,6-trimethyl-cyclohex-1-en-1-yl]-isoxazole, 254-340-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC2)CC1 |
| Deep Smiles | Ccnocc5)C=CC)CCCC6C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Azoles |
| Scaffold Graph Node Level | C1CCC(C2CCNO2)CC1 |
| Classyfire Subclass | Isoxazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 280.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)-1,2-oxazole |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H19NO |
| Scaffold Graph Node Bond Level | C1=C(c2ccno2)CCCC1 |
| Inchi Key | QVKQFCMMIVRMCV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-methyl-5-(2,6,6-trimethyl-cyclohex-1 -en-1-yl)-isoxazole |
| Esol Class | Soluble |
| Functional Groups | cC(C)=C(C)C, cnoc |
| Compound Name | 3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)isoxazole |
| Exact Mass | 205.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 205.147 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 205.3 |
| 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 |
| Inchi | InChI=1S/C13H19NO/c1-9-6-5-7-13(3,4)12(9)11-8-10(2)14-15-11/h8H,5-7H2,1-4H3 |
| Smiles | CC1=C(C(CCC1)(C)C)C2=CC(=NO2)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493