4-(1-Hydroxyallyl)-2-methoxyphenol
PubChem CID: 14008907
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| Compound Synonyms | 4-(1-Hydroxyallyl)-2-methoxyphenol, 112465-50-6, 1'-Hydroxyeugenol, SCHEMBL1360247, 4-(1-hydroxy-allyl)-2-methoxy-phenol, 4-(1-hydroxyprop-2-en-1-yl)-2-methoxyphenol, EN300-1833154, Benzenemethanol, .alpha.-ethenyl-4-hydroxy-3-methoxy- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | C=CCcccccc6)OC)))O)))))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 170.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(1-hydroxyprop-2-enyl)-2-methoxyphenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | CAQJZUXHKMYJEF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1'-hydroxyeugenol |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CO, cO, cOC |
| Compound Name | 4-(1-Hydroxyallyl)-2-methoxyphenol |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H12O3/c1-3-8(11)7-4-5-9(12)10(6-7)13-2/h3-6,8,11-12H,1H2,2H3 |
| Smiles | COC1=C(C=CC(=C1)C(C=C)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
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