2,4,6-Trimethoxytoluene
PubChem CID: 84201
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| Compound Synonyms | 2,4,6-Trimethoxytoluene, 14107-97-2, 1,3,5-Trimethoxy-2-methylbenzene, Benzene, 1,3,5-trimethoxy-2-methyl-, EINECS 237-962-8, DTXSID7065706, MFCD00008375, (2,4,6-Trimethoxy)toluene, SCHEMBL862161, Toluene, 2,4,6-trimethoxy-, DTXCID8034580, 1,3,5-Trimethoxy-2-methylbenzene #, AKOS022180446, FT70461, AS-62446, DB-042545, CS-0358017, NS00024576, G77314, InChI=1/C10H14O3/c1-7-9(12-3)5-8(11-2)6-10(7)13-4/h5-6H,1-4H, 237-962-8 |
|---|---|
| Topological Polar Surface Area | 27.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 135.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,5-trimethoxy-2-methylbenzene |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C10H14O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TZPKFPYZCMHDHL-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.231 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.026 |
| Compound Name | 2,4,6-Trimethoxytoluene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 182.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 182.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.486696261538462 |
| Inchi | InChI=1S/C10H14O3/c1-7-9(12-3)5-8(11-2)6-10(7)13-4/h5-6H,1-4H3 |
| Smiles | CC1=C(C=C(C=C1OC)OC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients