Benzoic acid, 2,4-dihydroxy-6-tridecyl-
PubChem CID: 162958
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| Compound Synonyms | 62071-09-4, 2,4-dihydroxy-6-tridecylbenzoic acid, Benzoic acid, 2,4-dihydroxy-6-tridecyl-, 6-Tdra, 6-Tridecylresorcyclic Acid, DTXSID70211121, Benzoic acid, 2,4-dihydroxy-6-tridecyl-, (S)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | CCCCCCCCCCCCCcccO)ccc6C=O)O)))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-dihydroxy-6-tridecylbenzoic acid |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 8.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | SGSYRRSNJWAOJZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | 6-tridecylresorcyclic acid |
| Esol Class | Poorly soluble |
| Functional Groups | cC(=O)O, cO |
| Compound Name | Benzoic acid, 2,4-dihydroxy-6-tridecyl- |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| 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/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-17(21)15-18(22)19(16)20(23)24/h14-15,21-22H,2-13H2,1H3,(H,23,24) |
| Smiles | CCCCCCCCCCCCCC1=C(C(=CC(=C1)O)O)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) |
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