2,3-Dimethoxy-5-(prop-2-en-1-yl)phenol
PubChem CID: 71401784
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| Compound Synonyms | 76773-99-4, 2,3-Dimethoxy-5-(prop-2-en-1-yl)phenol, DTXSID60822801, O-demethyl elemicin, 5-Allyl-2,3-dimethoxyphenol, DTXCID80773543 |
|---|---|
| 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 | C=CCcccOC))ccc6)O))OC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dimethoxy-5-prop-2-enylphenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | WIGZLFBLFZYGEE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3-allyl-5,6-dimet hoxyphenol |
| Esol Class | Soluble |
| Functional Groups | C=CC, cO, cOC |
| Compound Name | 2,3-Dimethoxy-5-(prop-2-en-1-yl)phenol |
| 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/c1-4-5-8-6-9(12)11(14-3)10(7-8)13-2/h4,6-7,12H,1,5H2,2-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)O)CC=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 Agastache Rugosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698139