3,5-Dimethoxytoluene
PubChem CID: 77844
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| Compound Synonyms | 3,5-Dimethoxytoluene, 4179-19-5, 1,3-Dimethoxy-5-methylbenzene, Orcinol dimethyl ether, Benzene, 1,3-dimethoxy-5-methyl-, 5-Methylresorcinol dimethyl ether, Toluene, 3,5-dimethoxy-, 3,5-dimethoxy toluene, MFCD00015435, 1,3-dimethoxy-5-methyl-benzene, EINECS 224-048-9, NSC 72352, AI3-21137, 1,5-dimethoxy-3-methylbenzene, 5-methyl-1,3-dimethoxybenzene, 1-Methyl-3,5-dimethoxybenzene, DTXSID8063339, CHEBI:141217, NSC-72352, 1,3-Dimethoxy-5-methylbenzene, 1-Methyl-3,5-dimethoxybenzene, 5-Methyl-1,3-dimethoxybenzene, 5-Methylresorcinol Dimethyl Ether, NSC 72352, Orcinol Dimethyl Ether, 3,5-dimethoxy-toluene, L7P9D5C5RG, SCHEMBL12501, 3,5-Dimethoxytoluene, 98%, 2,4-dimethoxy-6-methylbenzene, Benzene,3-dimethoxy-5-methyl-, DTXCID0039988, BCP30604, NSC72352, AKOS006222974, CS-W010951, FO71211, FS-1194, HY-W010235, SY049574, DB-050807, D2526, NS00012260, EN300-103512, 1,3-Dimethoxy-5-methylbenzene pound>>Orcinol dimethyl ether pound>>5-Methylresorcinol dimethyl ether, 224-048-9 |
|---|---|
| Ghose Rule | False |
| 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 | COcccOC))ccc6)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxybenzenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 102.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-dimethoxy-5-methylbenzene |
| Prediction Hob | 0.0 |
| 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 | C9H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIZBLVRXRWHLFA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.864 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.936 |
| Synonyms | 1,5-Dimethoxy-3-methylbenzene, 5-Methylresorcinol dimethyl ether, DMT, Orcinol dimethyl ether, 3, 5-dimethoxytoluene |
| Esol Class | Soluble |
| Functional Groups | cOC |
| Compound Name | 3,5-Dimethoxytoluene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 152.19 |
| 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 |
| Esol | -2.460132963636364 |
| Inchi | InChI=1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3 |
| Smiles | CC1=CC(=CC(=C1)OC)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dimethoxybenzenes |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Episcopale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ardisia Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Boswellia Serrata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1124 - 11. Outgoing r'ship
FOUND_INto/from Eucalyptus Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Garcinia Oligantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Iris Spuria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Pinus Koraiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Rubus Trifidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all