2,4-Dimethylbenzoic acid
PubChem CID: 11897
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| Compound Synonyms | 2,4-DIMETHYLBENZOIC ACID, 611-01-8, Benzoic acid, 2,4-dimethyl-, 4-Carboxy-1,3-dimethylbenzene, MFCD00002480, 1QJD7P2UWB, m-Xylene-4-carboxylic Acid, 2,4-DiMethyl-Benzoic Acid, EINECS 210-246-2, UNII-1QJD7P2UWB, NSC 407532, NSC-407532, DTXSID2060595, CHEBI:64811, 2,4-Dimethyl benzoic acid, 2,4-Dimethylbenzoicacid, NSC407532, asym.-m-Xylylic acid, 2,4 dimethylbenzoic acid, 2.4-Dimethylbenzoic acid, Benzoic acid,4-dimethyl-, 4Carboxy1,3dimethylbenzene, Benzoic acid, 2,4dimethyl, NCIOpen2_003775, SCHEMBL107259, DTXCID0042959, 2,4-Dimethylbenzoic acid, 98%, STL169574, 2,4 DIMETHYL PROPYL BENZOATE, AKOS000120414, AC-2687, CS-W018148, FD38188, FS-2349, AC-10005, SY002565, DB-019987, D1438, NS00034568, EN300-20447, H10034, 2,4-Dimethylbenzoic acid, purum, >=98.0% (T), AE-562/40207817, Q27133446, F2191-0084, Z104478236, 210-246-2 |
|---|---|
| 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))C=O)O |
| 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 | 2,4-dimethylbenzoic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | BKYWPNROPGQIFZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | dimethyl benzoic acid (2,4) |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O |
| Compound Name | 2,4-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/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11) |
| Smiles | CC1=CC(=C(C=C1)C(=O)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 Cinnamomum Porrectum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698462