Methyl 2,4-Dihydroxy-3,5,6-Trimethylbenzoate
PubChem CID: 591722
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Methyl 2,4-dihydroxy-3,5,6-trimethylbenzoate, 34874-78-7, Methyl 3,5,6-trimethylresorcylate, Benzoic acid, 2,4-dihydroxy-3,5,6-trimethyl-, methyl ester, DTXSID50343712, CHEMBL507391, SCHEMBL9240556, DTXCID40294789, CCG-261987, Methyl 2,4-dihydroxy-3,5,6-trimethylbenzoic acid, Q63392674 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | COC=O)ccC)cC)ccc6O))C))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 241.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2,4-dihydroxy-3,5,6-trimethylbenzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | DMSHNIHYQFQGGG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | methyl 2,4-dihydroxy-3,5,6-trimethylbenzoate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cO |
| Compound Name | Methyl 2,4-Dihydroxy-3,5,6-Trimethylbenzoate |
| Exact Mass | 210.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 210.23 |
| 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/C11H14O4/c1-5-6(2)9(12)7(3)10(13)8(5)11(14)15-4/h12-13H,1-4H3 |
| Smiles | CC1=C(C(=C(C(=C1C(=O)OC)O)C)O)C |
| 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 Dianella Ensifolia (Plant) Rel Props:Reference:ISBN:9788185042114