2,4,5-Trimethylbenzoic Acid
PubChem CID: 10714
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| Compound Synonyms | 2,4,5-TRIMETHYLBENZOIC ACID, 528-90-5, Durylic acid, Benzoic acid, 2,4,5-trimethyl-, MFCD00075863, NSC 147400, BRN 2084752, DTXSID2074293, 4-09-00-01862 (Beilstein Handbook Reference), 2,5-Trimethylbenzoic acid, Benzoic acid,4,5-trimethyl-, SCHEMBL238021, 2,4,5-trimethyl-benzoic acid, DTXCID5041300, NSC147400, TD1161, 2,4,5-Trimethylbenzoic acid, 97%, AKOS000298653, FT67047, NSC-147400, AS-54703, SY036165, DB-019817, CS-0153300, T2469, EN300-133620, AE-562/40207842, Z1255438674, 672-660-3 |
|---|---|
| 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 | CcccC=O)O))ccc6C)))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 | 177.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,5-trimethylbenzoic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | QENJZWZWAWWESF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | durylic acid |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O |
| Compound Name | 2,4,5-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/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3,(H,11,12) |
| Smiles | CC1=CC(=C(C=C1C)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