4-Ethyl-1,2-dimethoxybenzene
PubChem CID: 79990
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4-Ethyl-1,2-dimethoxybenzene, 5888-51-7, 1,2-Dimethoxy-4-ethylbenzene, 4-Ethylveratrole, 3,4-Dimethoxyphenylethane, Benzene, 1,2-dimethoxy-4-ethyl-, 4-Ethyl-2-methoxyanisole, Benzene, 4-ethyl-1,2-dimethoxy-, 4-ethyl-1,2-dimethoxy-benzene, 1,2-Dimethoxy-4-ethyl-benzene, DTXSID90207581, 1,2-dimethoxy-4-ethyl-benzen, MFCD00673001, 3,4-dimethoxyethylbenzene, SCHEMBL31428, DTXCID40130072, CHEBI:195772, AKOS006273688, 4-Ethyl-1 pound not2-dimethoxybenzene, DS-5261, SY115240, CS-0152537, C75755, A832791 |
|---|---|
| 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 | COcccCC))ccc6OC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Constituent of tea and coffee aroma. 4-Ethyl-1,2-dimethoxybenzene is found in tea and coffee and coffee products. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxybenzenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 125.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-ethyl-1,2-dimethoxybenzene |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.2 |
| Superclass | Benzenoids |
| Subclass | Methoxybenzenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | NEBQMYHKOREVAL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1,2-dimethoxy-4-ethyl-benzene, 1,2-Dimethoxy-4-ethylbenzene, 3,4-Dimethoxyphenylethane, 4-ethyl-1,2-dimethoxy-benzene, 4-Ethyl-1,2-dimethoxybenzene, 4-Ethyl-2-methoxyanisole, 4-Ethylveratrole, 1,2-Dimethoxy-4-ethyl-benzene, 4-Ethyl-1,2-dimethoxy-benzene, 4-ethylveratrole |
| Esol Class | Soluble |
| Functional Groups | cOC |
| Compound Name | 4-Ethyl-1,2-dimethoxybenzene |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H14O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h5-7H,4H2,1-3H3 |
| Smiles | CCC1=CC(=C(C=C1)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dimethoxybenzenes |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764