Thymyl ether
PubChem CID: 293172
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| Compound Synonyms | thymyl ether, NSC159502, SCHEMBL11043528, NSC-159502 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | Ccccccc6)OcccC)ccc6CC)C))))))))))CC)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCCCC2)CC1 |
| Classyfire Subclass | Diphenylethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-1-propan-2-ylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H26O |
| Scaffold Graph Node Bond Level | c1ccc(Oc2ccccc2)cc1 |
| Inchi Key | YCUFSWSSTPKFHC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | thymyl ether) |
| Esol Class | Moderately soluble |
| Functional Groups | cOc |
| Compound Name | Thymyl ether |
| Exact Mass | 282.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 282.4 |
| Gi Absorption | False |
| 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/C20H26O/c1-13(2)17-9-7-15(5)11-19(17)21-20-12-16(6)8-10-18(20)14(3)4/h7-14H,1-6H3 |
| Smiles | CC1=CC(=C(C=C1)C(C)C)OC2=C(C=CC(=C2)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
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