Benzene, 2-methoxy-1,3,5-trimethyl-
PubChem CID: 77648
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| Compound Synonyms | 2,4,6-Trimethylanisole, 4028-66-4, 2-Methoxy-1,3,5-trimethylbenzene, Benzene, 2-methoxy-1,3,5-trimethyl-, Methoxymesitylene, Anisole, 2,4,6-trimethyl-, DTXSID20193266, MFCD03092887, 246-TRIMETHYLANISOLE, SCHEMBL129762, DTXCID30115757, 1-methoxy-2,4,6-trimethylbenzene, 2-Methoxy-1,3,5-trimethylbenzene, , 2-Methoxy-1,3,5-trimethylbenzene #, AKOS026675633, PS-8925, DB-337899, CS-0210613 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COccC)cccc6C)))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Phenol ethers |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 110.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxy-1,3,5-trimethylbenzene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNVKEOMPDSKFGZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -3.779 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.372 |
| Synonyms | 2-methoxy-1,3,5-trimethylbenzene |
| Esol Class | Soluble |
| Functional Groups | cOC |
| Compound Name | Benzene, 2-methoxy-1,3,5-trimethyl- |
| Prediction Hob Swissadme | 0.0 |
| 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 | -2.992706563636364 |
| Inchi | InChI=1S/C10H14O/c1-7-5-8(2)10(11-4)9(3)6-7/h5-6H,1-4H3 |
| Smiles | CC1=CC(=C(C(=C1)C)OC)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all