2,3-Dimethoxy-1-methyl-4-(propan-2-yl)benzene
PubChem CID: 14058989
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| Compound Synonyms | 57689-23-3, DTXSID60555182, 2,3-Dimethoxy-1-methyl-4-(propan-2-yl)benzene, 2,3-dimethoxy-1-methyl-4-propan-2-ylbenzene, 2,3-dimethoxy-p-cymene, 6-Methyl-3-isopropylveratrol, Benzene, 2,3-dimethoxy-1-methyl-4-(1-methylethyl)-, SCHEMBL17084601, DTXCID60505965 |
|---|---|
| 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 | COcccccc6OC)))C))))CC)C |
| 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 | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dimethoxy-1-methyl-4-propan-2-ylbenzene |
| 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 |
| Inchi Key | REQCNFPLPYDNEG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2,3-di-meo-p-cymene, 2,3-dimeo-p-cymene, 2,3-dimethoxy-p-cymene |
| Esol Class | Soluble |
| Functional Groups | cOC |
| Compound Name | 2,3-Dimethoxy-1-methyl-4-(propan-2-yl)benzene |
| 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 |
| Inchi | InChI=1S/C12H18O2/c1-8(2)10-7-6-9(3)11(13-4)12(10)14-5/h6-8H,1-5H3 |
| Smiles | CC1=C(C(=C(C=C1)C(C)C)OC)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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FOUND_INto/from Blumea Membranacea (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138 - 4. Outgoing r'ship
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