Pentyl 3,4,5-trihydroxybenzoate
PubChem CID: 487559
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| Compound Synonyms | pentyl 3,4,5-trihydroxybenzoate, pentyl gallate, Amyl gallate, 4568-93-8, Benzoic acid, 3,4,5-trihydroxy-, pentyl ester, NK2CY4C8KR, SCHEMBL505480, CHEMBL494006, DTXSID10333159, IIOADSXXVWNOSC-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | CCCCCOC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 231.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentyl 3,4,5-trihydroxybenzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O5 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | IIOADSXXVWNOSC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | pentyl gallate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cO |
| Compound Name | Pentyl 3,4,5-trihydroxybenzoate |
| Exact Mass | 240.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 240.25 |
| 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/C12H16O5/c1-2-3-4-5-17-12(16)8-6-9(13)11(15)10(14)7-8/h6-7,13-15H,2-5H2,1H3 |
| Smiles | CCCCCOC(=O)C1=CC(=C(C(=C1)O)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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