Phenol, 2-methoxy-3-(2-propenyl)-
PubChem CID: 596373
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| Compound Synonyms | 3-Allylguaiacol, 3-Allyl-2-methoxyphenol #, 1941-12-4, phenol, 3-allyl-2-methoxy-, SCHEMBL3739900, DTXSID70344382, 2-Methoxy-3-(2-propenyl)phenol, HKHVWTUGAJEQNP-UHFFFAOYSA-N, 2-methoxy-3-(2-propenyl)-phenol, Phenol, 2-methoxy-3-(2-propenyl)-, NS00095801, 2-Methoxy-3-(2-propen-1-yl)phenol, 2-Methoxy-3-(2-propenyl)phenol, 3-Allyl-2-methoxyphenol, |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives, Cinnamoyl phenols |
| Deep Smiles | COccCC=C)))cccc6O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 145.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxy-3-prop-2-enylphenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | HKHVWTUGAJEQNP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-methoxy-3-(2-propenyl)phenol, 2-methoxy-3-allylphenol, phenol-2-methoxy-3-(2-propenyl) |
| Esol Class | Soluble |
| Functional Groups | C=CC, cO, cOC |
| Compound Name | Phenol, 2-methoxy-3-(2-propenyl)- |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| 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/C10H12O2/c1-3-5-8-6-4-7-9(11)10(8)12-2/h3-4,6-7,11H,1,5H2,2H3 |
| Smiles | COC1=C(C=CC=C1O)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 Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1653797 - 2. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.692910 - 3. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662592