6-Hexylsalicylic acid
PubChem CID: 23659164
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| Compound Synonyms | 6-hexylsalicylic acid, SCHEMBL4248799, CHEMBL4764919 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Catechols with side chains, Simple phenolic acids |
| Deep Smiles | CCCCCCcccccc6C=O)O)))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 215.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hexyl-6-hydroxybenzoic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | XXWAOOWYHQQGJJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 6-hexyl salicylic acid |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cO |
| Compound Name | 6-Hexylsalicylic acid |
| Exact Mass | 222.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 222.28 |
| 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/C13H18O3/c1-2-3-4-5-7-10-8-6-9-11(14)12(10)13(15)16/h6,8-9,14H,2-5,7H2,1H3,(H,15,16) |
| Smiles | CCCCCCC1=C(C(=CC=C1)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Polyketides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1), Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Pelargonium Reniforme (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199805/06)13:3<209::aid-ffj731>3.0.co;2-u