Methyl 2-hydroxy-6-methylbenzoate
PubChem CID: 584223
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| Compound Synonyms | Methyl 2-hydroxy-6-methylbenzoate, 33528-09-5, Methyl 6-methylsalicylate, Benzoic acid, 2-hydroxy-6-methyl-, methyl ester, Methyl2-hydroxy-6-methylbenzoate, 2,6-Cresotic acid, methyl ester, 7I0LI71IJ1, 2-HYDROXY-6-METHYLBENZOIC ACID METHYL ESTER, MFCD06797968, UNII-7I0LI71IJ1, DTXSID40342759, Methyl salicylate impurity L [EP], METHYL SALICYLATE IMPURITY L [EP IMPURITY], METHYL SALICYLATE IMPURITY L (EP IMPURITY), Methyl salicylate impurity L, SCHEMBL9545793, DTXCID00293839, METHYL 6-METHYL SALICYLATE, Methyl 2-hydroxy-6-methylbenzoate #, AKOS006286987, Methyl 2-hydroxy-6-methylbenzoic acid, FH67529, MB04157, DS-15238, SY113986, DB-356067, CS-0153683, 2-hydroxy-6-methyl-benzoic acid methyl ester, C74722, EN300-1703822, 6-Methylsalicylic acid methyl ester, Methyl 6-methylsalicylate, 842-635-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | COC=O)ccC)cccc6O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 167.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-hydroxy-6-methylbenzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | GPNCYIZKJTXKRO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | methyl-6-methylsalicylate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cO |
| Compound Name | Methyl 2-hydroxy-6-methylbenzoate |
| Exact Mass | 166.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 166.17 |
| 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/C9H10O3/c1-6-4-3-5-7(10)8(6)9(11)12-2/h3-5,10H,1-2H3 |
| Smiles | CC1=C(C(=CC=C1)O)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 Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205