4-Hydroxy-3-methylacetophenone
PubChem CID: 70135
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| Compound Synonyms | 4'-Hydroxy-3'-methylacetophenone, 876-02-8, 1-(4-Hydroxy-3-methylphenyl)ethanone, 4-Hydroxy-3-methylacetophenone, 1-(4-hydroxy-3-methylphenyl)ethan-1-one, 4-Acetyl-2-methylphenol, 2-methyl-4-acetylphenol, YHR7Q24SCD, Ethanone, 1-(4-hydroxy-3-methylphenyl)-, MFCD00002231, 1-(3-methyl-4-hydroxyphenyl)ethanone, 1-(4-hydroxy-3-methyl-phenyl)ethanone, 3'-methyl-4'-hydroxyacetophenone, EINECS 212-880-5, NSC-63365, DTXSID60236500, NSC 63365, 1-(4-hydroxy-3-methyl-phenyl)-ethanone, NSC63365, 1-acetyl-4-hydroxy-3-methylbenzene, UNII-YHR7Q24SCD, SCHEMBL172723, CHEMBL375739, DTXCID20158991, CHEBI:166495, 4'-hydroxy-3'-methyl-acetophenone, (4 hydroxy-3-methylphenyl)-ethanone, 4\'-Hydroxy-3\'-methylacetophenone, STK810179, AKOS002166499, 1-(3-methyl-4-hydroxylphenyl)ethanone, CS-W001663, FH54824, FS-1803, HY-W001663, 1-(4-hydroxy-3-methylphenyl)-ethanone, 4'-Hydroxy-3'-methylacetophenone, 97%, NCGC00327171-01, 1-(4-Hydroxy-3-methylphenyl)ethanone #, BP-12463, PD166613, SY018355, H0791, NS00039206, EN300-68490, I11065, AB01321584-02, AO-800/41069724, Ethanone, 1-?(4-?hydroxy-?3-?methylphenyl)?-, Q27467822, Z57221419, 4-Acetyl-2-methylphenol, 1-Acetyl-4-hydroxy-3-methylbenzene, 4 inverted exclamation mark -Hydroxy-3 inverted exclamation mark -methylacetophenone, 4 inverted exclamation marka-Hydroxy-3 inverted exclamation marka-methylacetophenone, 212-880-5, YTP |
|---|---|
| Ghose Rule | False |
| 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 |
| Deep Smiles | CC=O)cccccc6)C))O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 154.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-hydroxy-3-methylphenyl)ethanone |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXBHHIZIQVZGFN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 4-Hydroxy-3-methylacetophenone, 4-hydroxy-3-methylacetophenone |
| Esol Class | Very soluble |
| Functional Groups | cC(C)=O, cO |
| Compound Name | 4-Hydroxy-3-methylacetophenone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 150.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.707233763636363 |
| Inchi | InChI=1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3 |
| Smiles | CC1=C(C=CC(=C1)C(=O)C)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkyl-phenylketones |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Pulegium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643750 - 2. Outgoing r'ship
FOUND_INto/from Paeonia Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all