2,5-Dimethoxybenzoic acid
PubChem CID: 76027
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| Compound Synonyms | 2,5-Dimethoxybenzoic acid, 2785-98-0, Benzoic acid, 2,5-dimethoxy-, 2,5-dimethoxy-benzoic acid, UYB89V8QU7, MFCD00002436, EINECS 220-503-0, NSC-44887, DTXSID10182164, NSC 44887, 2,5-Dimethoxybenzoicacid, NSC44887, UNII-UYB89V8QU7, SCHEMBL503802, CHEMBL3415517, DTXCID20104655, 2,5-Dimethoxybenzoic acid, 98%, AKOS000112215, CS-W001936, FD39716, HY-W001936, AC-23571, AS-14428, SY013629, DB-005876, D1894, NS00028376, EN300-17854, Q63398198, Z57050098, F0001-0889, 220-503-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | COcccccc6)C=O)O)))OC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 180.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dimethoxybenzoic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | NYJBTJMNTNCTCP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2,5-dimethoxybenzoic-acid |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)O, cOC |
| Compound Name | 2,5-Dimethoxybenzoic acid |
| Exact Mass | 182.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 182.17 |
| 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/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11) |
| Smiles | COC1=CC(=C(C=C1)OC)C(=O)O |
| 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 Ocimum Gratissimum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279