2,5-Dimethoxy-p-cymene
PubChem CID: 6427071
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| Compound Synonyms | 2,5-Dimethoxy-p-cymene, 14753-08-3, p-2,5-Dimethoxycymene, Thymohydroquinone dimethyl ether, Benzene, 1,4-dimethoxy-2-methyl-5-(1-methylethyl)-, 1,4-dimethoxy-2-methyl-5-propan-2-ylbenzene, 1,4-dimethoxy-2-methyl-5-(propan-2-yl)benzene, thymoquinol dimethylether, Thymoquinol dimethyl ether, 2KH5WR9MND, cymene(2,5-dimethoxy-p-), p-Cymene, 2,5-dimethoxy-, 4-Hydroxythymol dimethyl ether, CHEMBL456933, SCHEMBL12613923, DTXSID20423797, VTRMVHBUTNPBTP-UHFFFAOYSA-N, Benzene, 1,4-dimethoxy-2-methyl-5-isopropyl-, 1,4-Dimethoxy-2-methyl-5-(1-methylethyl)benzene, Q28457222 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | COcccCC)C))ccc6C)))OC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 168.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4-dimethoxy-2-methyl-5-propan-2-ylbenzene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTRMVHBUTNPBTP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -4.197 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.832 |
| Synonyms | 2,5-dimethoxy p-cymene, 2,5-dimethoxy- p-cymene*, 2,5-dimethoxy-p-cymene, 2,5-dimethoxy-p-cymene ( = thymoquinol dimethyl ether), p-2,5-dimethoxycymene, thymohydroquinon dimethyether, thymohydroquinone dimethyl ether |
| Esol Class | Soluble |
| Functional Groups | cOC |
| Compound Name | 2,5-Dimethoxy-p-cymene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 194.27 |
| 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 | -3.280441657142857 |
| Inchi | InChI=1S/C12H18O2/c1-8(2)10-7-11(13-4)9(3)6-12(10)14-5/h6-8H,1-5H3 |
| Smiles | CC1=CC(=C(C=C1OC)C(C)C)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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