Ethyl coumarate
PubChem CID: 676946
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| Compound Synonyms | p-Coumaric acid ethyl ester, 7362-39-2, (E)-Ethyl 3-(4-hydroxyphenyl)acrylate, Ethyl coumarate, Ethyl p-Coumarate, 2979-06-8, p-hydroxyl ethyl cinnamate, ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, Ethyl 3-(4-hydroxyphenyl)acrylate, CHEMBL2074640, ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate, Ethyl 4-coumarate, ethyl p-hydroxycinnamate, p-Hydroxycinnamic acid, ethyl ester, MFCD00210460, (E)-Ethyl3-(4-hydroxyphenyl)acrylate, 2-Propenoic acid, 3-(4-hydroxyphenyl)-, ethyl ester, (2E)-, ethyl (E)-p-hydroxycinnamate, ethyl (E)-4-hydroxycinnamate, SCHEMBL1341910, Ethyl3-(4-hydroxyphenyl)acrylate, CHEBI:180517, DTXSID501341775, trans-p-Coumaric acid, ethyl ester, HY-N3103, BDBM50428388, NSC408777, s5834, AKOS005108054, FE70589, MS-2009, NSC-408777, DB-336188, CS-0023229, Y10121, EN300-1453816, Ethyl (2E)-3-(4-hydroxyphenyl)-2-propenoate #, 2-Propenoic acid,3-(2-hydroxyphenyl)-,ethyl ester, 848-196-4 |
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| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Description | Ethyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate 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. Ethyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Ethyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate can be found in vinegar, which makes ethyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 203.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P53987, O60669, n.a., Q9ULX7, O43570, Q16790, P43166, P00918, P00915 |
| Iupac Name | ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Target Id | NPT954, NPT949, NPT948, NPT955, NPT233, NPT947 |
| Xlogp | 2.6 |
| Molecular Formula | C11H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOQCEVXVQCPESC-VMPITWQZSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.017 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.904 |
| Compound Name | Ethyl coumarate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 192.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7417696571428567 |
| Inchi | InChI=1S/C11H12O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8,12H,2H2,1H3/b8-5+ |
| Smiles | CCOC(=O)/C=C/C1=CC=C(C=C1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all