2,5-Dimethylbenzoic acid
PubChem CID: 11892
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| Compound Synonyms | 2,5-DIMETHYLBENZOIC ACID, 610-72-0, Benzoic acid, 2,5-dimethyl-, Isoxylic acid, 2,5-DiMethyl-Benzoic Acid, 2,5-Dimethyl benzoic acid, 2-Carboxy-1,4-dimethylbenzene, RKE5PMK0H6, MFCD00002482, 2,5-dimethylbenzenecarboxylic acid, EINECS 210-235-2, DTXSID2060591, CHEBI:64825, 2,5-Dimethylbenzoicacid, p-Xylylic acid, UNII-RKE5PMK0H6, p-Xylene-2-carboxylic Acid, 2-Carboxy-1,4-dimethylbenzene, Isoxylic Acid, 2,5-Dimethyl-benzoic Acid, , 2.5-dimethylbenzoic acid, SCHEMBL223101, 2,5-dimethylbenzoic acid (en), DTXCID7042938, 2,5-Dimethylbenzoic acid, 95%, HMS1767P14, CK2188, STL169576, AKOS000119551, AC-3055, CS-W018147, FS-2352, SY003687, DB-020124, D1433, NS00034554, EN300-18586, AE-562/43387288, rarechem al bo 0034, p-xylene-2-carboxylic acid, , Q27133470, Z85921039, F2182-0128, 2,5-Dimethylbenzoic acid, Vetec(TM) reagent grade, 97%, InChI=1/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11, 210-235-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | Ccccccc6)C=O)O)))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 154.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dimethylbenzoic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | XZRHNAFEYMSXRG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2,5-dimethyl benzoic acid |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O |
| Compound Name | 2,5-Dimethylbenzoic acid |
| Exact Mass | 150.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 150.17 |
| 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/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11) |
| Smiles | CC1=CC(=C(C=C1)C)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 Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699240