1-(4-Hydroxy-3-methoxyphenyl)-2-butanone
PubChem CID: 17874171
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| Compound Synonyms | SCHEMBL933461, UKOLSQDADYKBRK-UHFFFAOYSA-N, 3-methoxy-4-hydroxyphenyl-2-butanone, 1-(4-hydroxy-3-methoxyphenyl)-2-butanone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCC=O)Ccccccc6)OC)))O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 191.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-hydroxy-3-methoxyphenyl)butan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | UKOLSQDADYKBRK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4-(-hydroxy-3-methoxyphenyl)-2-butanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, cO, cOC |
| Compound Name | 1-(4-Hydroxy-3-methoxyphenyl)-2-butanone |
| Exact Mass | 194.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 194.23 |
| 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/C11H14O3/c1-3-9(12)6-8-4-5-10(13)11(7-8)14-2/h4-5,7,13H,3,6H2,1-2H3 |
| Smiles | CCC(=O)CC1=CC(=C(C=C1)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700468