CID 596370
PubChem CID: 596370
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL1682625, DTXSID90862058, AKOS030228164, DB-277452, NS00043087 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Description | 2-methoxy-5-prop-1-enylphenol 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. 2-methoxy-5-prop-1-enylphenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2-methoxy-5-prop-1-enylphenol can be found in sesame, which makes 2-methoxy-5-prop-1-enylphenol 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-prop-1-enylphenol |
| Prediction Hob | 1.0 |
| Class | Phenols |
| Xlogp | 2.6 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Molecular Formula | C10H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHJZSWVADJCBNI-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -2.396 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.907 |
| Synonyms | 2-Methoxy-5-prop-1-enylbenzene |
| Compound Name | CID 596370 |
| 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 |
| Smiles | CC=CC1=CC(=C(C=C1)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Methoxyphenols |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients