Methyl 2,4-dimethoxy-6-methylbenzoate
PubChem CID: 601782
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| Compound Synonyms | Methyl 2,4-dimethoxy-6-methylbenzoate, 6110-37-8, o-Toluic acid, 4,6-dimethoxy-, methyl ester, DTXSID80345087, Benzoic acid, 2,4-dimethoxy-6-methyl-, methyl ester, SCHEMBL2027170, DTXCID80296161, Methyl-2,4-Di-O-methylorsellinate, 'Methyl-2,4-Di-O-methylorsellinate', AKOS016005832, methyl 2,4-dimethoxy-6-methyl-benzoate, AS-63451, DB-130047, Q63398894 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 217.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2,4-dimethoxy-6-methylbenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C11H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QCEODMDPMRZZDI-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.978 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.544 |
| Compound Name | Methyl 2,4-dimethoxy-6-methylbenzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 210.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4858197999999994 |
| Inchi | InChI=1S/C11H14O4/c1-7-5-8(13-2)6-9(14-3)10(7)11(12)15-4/h5-6H,1-4H3 |
| Smiles | CC1=CC(=CC(=C1C(=O)OC)OC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calypogeia Integristipula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cirsium Brevistylum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Desmodium Oxyphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gentiana Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Putterlickia Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vernonia Condensata (Plant) Rel Props:Source_db:cmaup_ingredients