2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyacetic acid
PubChem CID: 101219702
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Description | P-coumaroyl glycolic acid is a member of the class of compounds known as coumaric acid esters. Coumaric acid esters are aromatic compounds containing an ester derivative of coumaric acid. P-coumaroyl glycolic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). P-coumaroyl glycolic acid can be found in lentils, which makes P-coumaroyl glycolic acid a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyacetic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C11H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RMPWEBYRPJQKNT-ZZXKWVIFSA-N |
| Fcsp3 | 0.0909090909090909 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyacetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.053 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 222.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 222.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0723152 |
| Inchi | InChI=1S/C11H10O5/c12-9-4-1-8(2-5-9)3-6-11(15)16-7-10(13)14/h1-6,12H,7H2,(H,13,14)/b6-3+ |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)OCC(=O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:cmaup_ingredients