4-(3,4-Dimethoxyphenyl)but-3-en-1-ol
PubChem CID: 129668
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| Compound Synonyms | 4-(3,4-Dimethoxyphenyl)but-3-en-1-ol, 2-(3,4-dimethoxystyryl)ethanol, (E)-4-(3,4-dimethoxyphenyl)-3-buten-1-ol, B0005-149110 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OCCC=Ccccccc6)OC)))OC |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxybenzenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 191.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(3,4-dimethoxyphenyl)but-3-en-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | HJXARZMWFOEQTO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-(3, 4-dimethoxystyryl)ethanol, ethanol, 2-(3,4-dimethoxystyryl) |
| Esol Class | Soluble |
| Functional Groups | CO, cC=CC, cOC |
| Compound Name | 4-(3,4-Dimethoxyphenyl)but-3-en-1-ol |
| Exact Mass | 208.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 208.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H16O3/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h3,5-7,9,13H,4,8H2,1-2H3 |
| Smiles | COC1=C(C=C(C=C1)C=CCCO)OC |
| 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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