1-(2,4-Dihydroxy-3-methylphenyl)ethan-1-one
PubChem CID: 592139
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| Compound Synonyms | 10139-84-1, 1-(2,4-Dihydroxy-3-methylphenyl)ethanone, 2',4'-Dihydroxy-3'-methylacetophenone, 1-(2,4-Dihydroxy-3-methylphenyl)ethan-1-one, ethanone, 1-(2,4-dihydroxy-3-methylphenyl)-, 2,4-dihydroxy-3-methylacetophenone, 3-Methylresacetophenone, MFCD00010817, 4-Acetyl-2-methylresorcinol, SCHEMBL334851, DTXSID90343776, STL185638, AKOS004903507, AC-5769, BS-3900, 2?,4?-Dihydroxy-3?-methylacetophenone, 1-(2,4-dihydroxy-3-methyl-phenyl)-ethanone, 1-(2,4-Dihydroxy-3-methylphenyl)ethanone #, D86482, EN300-171759, 2',4'-Dihydroxy-3'-methylacetophenone, technical grade, 90%, InChI=1/C9H10O3/c1-5-8(11)4-3-7(6(2)10)9(5)12/h3-4,11-12H,1-2H, 625-400-8 |
|---|---|
| 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 |
| Deep Smiles | CC=O)cccccc6O))C))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 179.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,4-dihydroxy-3-methylphenyl)ethanone |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | KMTLZBUHQPQFAV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (m) 2,4-dihydroxy-3-methylacetophenne |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO |
| Compound Name | 1-(2,4-Dihydroxy-3-methylphenyl)ethan-1-one |
| Exact Mass | 166.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 166.17 |
| 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/C9H10O3/c1-5-8(11)4-3-7(6(2)10)9(5)12/h3-4,11-12H,1-2H3 |
| Smiles | CC1=C(C=CC(=C1O)C(=O)C)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Rivularis (Plant) Rel Props:Reference:https://doi.org/10.5897/jmpr12.320