2-tert-Butyl-1,4-dimethoxybenzene
PubChem CID: 88792
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| Compound Synonyms | 21112-37-8, 2-tert-Butyl-1,4-dimethoxybenzene, 2-TERT-BUTYL-1,4-DIMETHOXY-BENZENE, 2-(tert-Butyl)-1,4-dimethoxybenzene, Benzene, 2-(1,1-dimethylethyl)-1,4-dimethoxy-, 1,4-Dimethoxy-2-tert-butylbenzene, Benzene, 2-tert-butyl-1,4-dimethoxy-, 9SXS8Y6R6Z, VETIMOSS, UNII-9SXS8Y6R6Z, DTXSID1051854, EINECS 244-216-5, Dimethoxy-1,4-tert-butyl-2-benzene, tert-Butylhydroquinone, dimethyl ether, 3-t-Butyl-4-methoxyphenol methyl derivative, MONO-TERT-BUTYLHYDROQUINONE DIMETHYL ETHER, DIMETHYLETHYL)-1,4-DIMETHOXYBENZENE, 2-(1,1-, vetylbois, MFCD00797967, SCHEMBL799846, DTXCID4030411, 1,4-dimethoxy-2-t-butylbenzene, 1,4-dimethoxy-2-t-butyl-benzene, 2-t-butylhydroquinone dimethyl ether, AKOS006227684, SB35366, AS-47206, DB-023532, CS-0341382, NS00012043, F12641, Q27273112 |
|---|---|
| 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 |
| Deep Smiles | COcccccc6)CC)C)C)))OC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxybenzenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 172.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-tert-butyl-1,4-dimethoxybenzene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALVJDUNBMKMTDC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -4.766 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.042 |
| Synonyms | 1,4-dimethoxy-2-tert-butylbenzene |
| Esol Class | Soluble |
| Functional Groups | cOC |
| Compound Name | 2-tert-Butyl-1,4-dimethoxybenzene |
| 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 | -3.3938416571428567 |
| Inchi | InChI=1S/C12H18O2/c1-12(2,3)10-8-9(13-4)6-7-11(10)14-5/h6-8H,1-5H3 |
| Smiles | CC(C)(C)C1=C(C=CC(=C1)OC)OC |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Pinus Kesiya (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895159 - 2. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all