Methyl 2,6-dimethoxybenzoate
PubChem CID: 137419
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| Compound Synonyms | Methyl 2,6-dimethoxybenzoate, 2065-27-2, 2,6-dimethoxybenzoic acid methyl ester, Benzoic acid, 2,6-dimethoxy-, methyl ester, MFCD00075861, SCHEMBL2095636, CHEMBL2252254, DTXSID70174686, CS-M1001, Methyl 2,6-dimethoxybenzoate, 98%, AKOS008904368, AS-8778, FM69841, SY229858, DB-013007, Q63395878, 2,6-Dihydroxybenzoic acid, dimethyl ether, methyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | COC=O)ccOC))cccc6OC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2,6-dimethoxybenzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | XLXVNKPXOIYLLE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | benzoic acid 2,6-dimethoxy-methyl ester |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)OC, cOC |
| Compound Name | Methyl 2,6-dimethoxybenzoate |
| Exact Mass | 196.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 196.2 |
| 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 |
| Inchi | InChI=1S/C10H12O4/c1-12-7-5-4-6-8(13-2)9(7)10(11)14-3/h4-6H,1-3H3 |
| Smiles | COC1=C(C(=CC=C1)OC)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1407678