3,4-Dimethyl-6-ethylphenol
PubChem CID: 247477
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| Compound Synonyms | 2-Ethyl-4,5-dimethylphenol, 2219-78-5, 6-Ethyl-3,4-dimethylphenol, 3,4-DIMETHYL-6-ETHYLPHENOL, Phenol, 2-ethyl-4,5-dimethyl-, 4,5-Dimethyl-2-ethylphenol, 3,4-Xylenol, 6-ethyl-, Phenol,2-ethyl-4,5-dimethyl-, 7CX4CE64WG, UNII-7CX4CE64WG, NSC 62107, NSC-62107, 1-Hydroxy-3,4-dimethyl-6-ethylbenzene, NSC62107, 3, 6-ethyl-, SCHEMBL4092415, 2-Ethyl-4,5-dimethylphenol #, DTXSID30289588, AKOS006282036, Q4596877, 654-536-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCcccC)ccc6O)))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Phenols |
| Description | 4,5-dimethyl-2-ethylphenol is a member of the class of compounds known as para cresols. Para cresols are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4. 4,5-dimethyl-2-ethylphenol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4,5-dimethyl-2-ethylphenol can be found in pot marjoram, which makes 4,5-dimethyl-2-ethylphenol a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cresols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 122.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethyl-4,5-dimethylphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZUDAICPAUJSPHK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -2.622 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.419 |
| Synonyms | 1-Hydroxy-3, 4-dimethyl-6-ethylbenzene, 1-Hydroxy-3,4-dimethyl-6-ethylbenzene, 2-Ethyl-4,5-dimethylphenol, 3,4-DIMETHYL-6-ETHYLPHENOLE, 3,4-Xylenol, 6-ethyl-, 4, 5-Dimethyl-2-ethylphenol, 6-Ethyl-3,4-dimethylphenol, Phenol, 2-ethyl-4,5-dimethyl-, 2-ethyl-4,5-dimethyl-phenol1278, 2.ethyl-4.5-dimethylphenol, 3,4-xylenol,6-ethyl- |
| Esol Class | Soluble |
| Functional Groups | cO |
| Compound Name | 3,4-Dimethyl-6-ethylphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 150.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 150.22 |
| 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 | -3.0557065636363636 |
| Inchi | InChI=1S/C10H14O/c1-4-9-5-7(2)8(3)6-10(9)11/h5-6,11H,4H2,1-3H3 |
| Smiles | CCC1=C(C=C(C(=C1)C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Leucanthemum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1388751 - 3. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Origanum Onites (Plant) Rel Props:Source_db:fooddb_chem_all