Vinylsyringol
PubChem CID: 35960
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| Compound Synonyms | 28343-22-8, Phenol, 4-ethenyl-2,6-dimethoxy-, 2,6-Dimethoxy-4-vinylphenol, 4-vinylsyringol, 4-ETHENYL-2,6-DIMETHOXYPHENOL, canolol, vinylsyringol, ZB5OK5EX8B, 4-vinyl-2,6-dimethoxyphenol, SYRINGLYETHENE, 2,6-DIMETHOXY-4-ETHENYLPHENOL, 3,5-dimethoxy-4-hydroxystyrene, DTXSID30865427, 31872-14-7, PHENOL, 2,6-DIMETHOXY-4-VINYL-, PHENOL, 2,6-DIMETHOXY-4-ETHENYL-, MFCD02094170, UNII-ZB5OK5EX8B, SCHEMBL727024, 2,6-dimethoxy-4-vinyl phenol, 4-Ethenyl-2,6-dimethoxy-phenol, DTXCID20813836, CHEBI:197097, DBA34322, Phenol, 4-ethenyl, 2,6-dimethoxy, AKOS006280218, HY-W160560, AS-44341, DA-70091, CS-0217967, NS00124669, EN300-95459, A10896, 3,5-dimethoxy-4-hydroxystyrene (4-vinylsyringol), Q15634956, 848-947-6 |
|---|---|
| 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 | COcccC=C))ccc6O))OC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 156.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-ethenyl-2,6-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QHJGZUSJKGVMTF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Rotatable Bond Count | 3.0 |
| Synonyms | 4-vinyl-2,6-dimethoxyphenol |
| Esol Class | Soluble |
| Functional Groups | cC=C, cO, cOC |
| Compound Name | Vinylsyringol |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -2.5371970615384614 |
| Inchi | InChI=1S/C10H12O3/c1-4-7-5-8(12-2)10(11)9(6-7)13-3/h4-6,11H,1H2,2-3H3 |
| Smiles | COC1=CC(=CC(=C1O)OC)C=C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Bursera Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1563 - 2. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all