4-Hydroxy-2-methylacetophenone
PubChem CID: 70133
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| Compound Synonyms | 875-59-2, 4'-Hydroxy-2'-methylacetophenone, 1-(4-Hydroxy-2-methylphenyl)ethanone, 4-Hydroxy-2-methylacetophenone, Ethanone, 1-(4-hydroxy-2-methylphenyl)-, 2-Methyl-4-hydroxyacetophenone, CHEBI:87314, 4-Acetyl-3-methylphenol, MFCD00002303, 8K85H86ZED, 1-(4-hydroxy-2-methylphenyl)ethan-1-one, 2'-methyl-4'-hydroxyacetophenone, 1-acetyl-4-hydroxy-2-methylbenzene, EINECS 212-874-2, NSC-63364, CHEMBL47807, DTXSID60236363, NSC 63364, 4 inverted exclamation marka-Hydroxy-2 inverted exclamation marka-methylacetophenone, 3-methyl-4-acetylphenol, 1-(4-Hydroxy-2-methyl-phenyl)-ethanone, NSC63364, UNII-8K85H86ZED, SCHEMBL96129, 2-methyl-4hydroxyacetophenone, DTXCID60158854, 4'-hydroxy-2'-methyl-acetophenone, (4-hydroxy-2-methylphenyl)ethanone, BCP22830, BDBM50220613, CK2556, STL444724, AKOS000112425, BCP9000042, CS-W010970, FH33776, HY-W010254, SB39272, 4'-Hydroxy-2'-methylacetophenone, 98%, 1-(4-Hydroxy-2-methylphenyl)ethanone #, AS-17850, PD158273, SY050679, DB-028903, H1124, NS00039203, EN300-137955, Q27159519, Z1255386683, 4 inverted exclamation mark -Hydroxy-2 inverted exclamation mark -methylacetophenone, 212-874-2 |
|---|---|
| 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 | Occcccc6)C))C=O)C |
| 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;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P12268 |
| Iupac Name | 1-(4-hydroxy-2-methylphenyl)ethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IAMNVCJECQWBLZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.419 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.702 |
| Synonyms | 2-methyl-4-hydroxyacetophenone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO |
| Compound Name | 4-Hydroxy-2-methylacetophenone |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -2.129333763636364 |
| Inchi | InChI=1S/C9H10O2/c1-6-5-8(11)3-4-9(6)7(2)10/h3-5,11H,1-2H3 |
| Smiles | CC1=C(C=CC(=C1)O)C(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Camptotheca Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cryptomeria Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699267 - 3. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all