4-Methoxy-2,3,6-trimethylphenol
PubChem CID: 297360
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| Compound Synonyms | 4-Methoxy-2,3,6-trimethylphenol, 53651-61-9, 4-Methoxy-2,3,6-trimethyl-phenol, Phenol, 4-methoxy-2,3,6-trimethyl-, DTXSID30304947, MFCD24713549, NSC168489, SCHEMBL24407972, DTXCID30256078, SJIRRMZHJWPOCJ-UHFFFAOYSA-N, 2,3,6-trimethyl-4-methoxyphenol, ALBB-031773, 4-Methoxy-2,3,6-trimethylphenol #, AKOS022519819, NSC-168489, LS-11570, G86622 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COcccC)ccc6C))C))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 147.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-2,3,6-trimethylphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SJIRRMZHJWPOCJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -2.347 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.51 |
| Synonyms | 4-methoxy-2, 3, 6-trimethylphenol |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | 4-Methoxy-2,3,6-trimethylphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| 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 | -2.4471640000000003 |
| Inchi | InChI=1S/C10H14O2/c1-6-5-9(12-4)7(2)8(3)10(6)11/h5,11H,1-4H3 |
| Smiles | CC1=CC(=C(C(=C1O)C)C)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Euryale Ferox (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1595165 - 2. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all