(Z)-2-Methoxy-5-(prop-1-en-1-yl)phenol
PubChem CID: 1781945
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| Compound Synonyms | SCHEMBL3371209, (Z)-2-Methoxy-5-(prop-1-en-1-yl)phenol, 41243-66-7 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Description | Isochavibetol is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Isochavibetol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isochavibetol can be found in anise, which makes isochavibetol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 154.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxy-5-[(Z)-prop-1-enyl]phenol |
| Prediction Hob | 1.0 |
| Class | Phenols |
| Xlogp | 2.6 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Molecular Formula | C10H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHJZSWVADJCBNI-ARJAWSKDSA-N |
| Fcsp3 | 0.2 |
| Logs | -2.124 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.333 |
| Synonyms | Isochavibetol |
| Compound Name | (Z)-2-Methoxy-5-(prop-1-en-1-yl)phenol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -3.0112647999999997 |
| Inchi | InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3/b4-3- |
| Smiles | C/C=C\C1=CC(=C(C=C1)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Methoxyphenols |
- 1. Outgoing r'ship
FOUND_INto/from Pimpinella Anisum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all