Guaiacylacetone
PubChem CID: 17262
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| Compound Synonyms | 2503-46-0, 4-Hydroxy-3-methoxyphenylacetone, 1-(4-hydroxy-3-methoxyphenyl)propan-2-one, Guaiacylacetone, 2-Propanone, 1-(4-hydroxy-3-methoxyphenyl)-, Vanillyl methyl ketone, 4-Hydroxy-3-methoxyphenyl acetone, 1-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPANONE, 2-Propiovanillone, UNII-0626DKI6FE, Methyl vanillyl ketone, EINECS 219-704-6, NSC 16690, NSC-16690, 0626DKI6FE, DTXSID1075060, 4-Hydroxy-3-methoxyphenylpropan-2-one, (4-HYDROXY-3-METHOXYPHENYL)ACETONE, 2-Propanone, (4-hydroxy-3-methoxyphenyl)-, 1-(4-Hydroxy-3-methoxy-phenyl)-propan-2-one, 1-(4-Hydroxy-3-methoxyphenyl)acetone, HMP-one, Methylvanillyl ketone, SCHEMBL1682653, DTXCID1037199, NSC16690, (3-methoxy-4-hydroxyphenyl)-acetone, MFCD00130260, AKOS015917671, FH10760, 4-Hydroxy-3-methoxyphenylacetone, 96%, 1-(4-Hydroxy-3-methoxyphenyl)acetone #, 3-(4-hydroxy-3-methoxyphenyl)-2-propanone, NS00027795, 2-Propanone, 1-(4-hydroxy-3-methoxyphenyl)-(8CI), Q27236167, 2-Propanone, 1-(4-hydroxy-3-methoxyphenyl)-(8CI)(9CI), Vanillyl methyl ketone, 1-(4-Hydroxy-3-methoxyphenyl)-2-propanone, Guaiacylacetone, 219-704-6 |
|---|---|
| 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 | COcccccc6O))))CC=O)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 179.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-hydroxy-3-methoxyphenyl)propan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | LFVCJQWZGDLHSD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-(4-hydroxy-3-methoxyphenyl)-2-propanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, cO, cOC |
| Compound Name | Guaiacylacetone |
| Exact Mass | 180.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 180.2 |
| 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/C10H12O3/c1-7(11)5-8-3-4-9(12)10(6-8)13-2/h3-4,6,12H,5H2,1-2H3 |
| Smiles | CC(=O)CC1=CC(=C(C=C1)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Vanilla Planifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279