2,4,6-Trimethylbenzoic acid
PubChem CID: 10194
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| Compound Synonyms | 2,4,6-TRIMETHYLBENZOIC ACID, 480-63-7, Mesitoic acid, Mesitylenecarboxylic acid, Benzoic acid, 2,4,6-trimethyl-, beta-Isodurylic acid, Mesitylene carboxylic acid, .beta.-Isodurylic acid, NSC 1119, EINECS 207-553-9, MFCD00002481, BRN 1866187, 2,4,6-trimethyl-benzoic acid, DTXSID6048200, CHEBI:64830, 4PU2HG6787, NSC-1119, DTXCID4028175, 4-09-00-01854 (Beilstein Handbook Reference), 2,6-Trimethylbenzoic acid, Benzoic acid,4,6-trimethyl-, 2-Mesitylenecarboxylic acid, 2,4,6-Trimethylbenzoicacid, UNII-4PU2HG6787, 2,4,6-Trimethylbenzoic Acid, Mesitylenecarboxylic Acid, NSC 1119, NSC 203160, NSC 407983, beta-Isodurylic Acid, SCHEMBL21870, CHEMBL3185447, NSC1119, 2, 4, 6-trimethyl benzoic acid, Tox21_303453, AC1492, NSC407983, 2,4,6-Trimethylbenzoic acid, 99%, AKOS000120671, CS-W007903, FT71023, NSC-407983, NCGC00257417-01, NCGC00334079-01, AC-12366, AS-10833, CAS-480-63-7, SY013746, Mesitylene-2-carboxylic acid, Mesitoic acid, DB-030784, NS00031753, T1421, EN300-20995, AB00375791-03, AB-131/40171157, Q25385023, F1905-7180, 207-553-9 |
|---|---|
| Ghose Rule | True |
| 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 | OC=O)ccC)cccc6C)))C |
| 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 | 165.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,6-trimethylbenzoic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | FFFIRKXTFQCCKJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | mesitoic acid |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O |
| Compound Name | 2,4,6-Trimethylbenzoic acid |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| 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/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12) |
| Smiles | CC1=CC(=C(C(=C1)C)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 Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643612