methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 92203
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| Compound Synonyms | 3943-97-3, 2-Propenoic acid, 3-(4-hydroxyphenyl)-, methyl ester, P9G2H2437D, 3-(4-Hydroxyphenyl)-2-propenoic Acid Methyl Ester, MFCD00157167, DTXSID101315877, EINECS 223-531-1, AI3-31901, methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate, methyl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate, methyl-4-hydroxycinnamate, SCHEMBL547438, UNII-P9G2H2437D, BCP23609, 4-hydroxy-cinnamic acid methyl ester, methyl 3-(4-hydroxyphenyl)-acrylate, AKOS017259975, methyl 3-(4-hydroxy-phenyl)-acrylate, SY028418, SY028419, DB-007685, 3-(4-hydroxyphenyl)acrylic acid methyl ester |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Description | Methyl p-coumarate, also known as 4-coumaric acid methyl ester, 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. Methyl p-coumarate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Methyl p-coumarate can be found in bamboo shoots and garden onion, which makes methyl p-coumarate a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Class | Cinnamic acids and derivatives |
| Xlogp | 2.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C10H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NITWSHWHQAQBAW-UHFFFAOYSA-N |
| Fcsp3 | 0.1 |
| Logs | -1.77 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.554 |
| Synonyms | (E)-3-(4-Hydroxy-phenyl)-acrylic acid methyl ester, 2-Propenoic acid, 3-(4-hydroxyphenyl)-, methyl ester, 2-Propenoic acid, 3-(4-hydroxyphenyl)-, methyl ester, (E)-, 4-Coumaric acid methyl ester, 4-Hydroxycinnamic acid methyl ester, Cinnamic acid, p-hydroxy-, methyl ester, Methyl (2E)-3-(4-hydroxyphenyl)-2-propenoate, Methyl 3-(4-hydroxyphenyl)acrylate, Methyl 4-coumarate, Methyl 4-hydroxycinnamate, Methyl p-coumarate, Methyl p-hydroxycinnamate, p-Coumaric acid methyl ester, p-Hydroxycinnamic acid methyl ester, Methyl ester OF p-hydroxycinnamic acid, Methyl-p-coumarate, 4-Hydroxycinnamate methyl ester, Methyl 4-coumaric acid, Methyl 4-hydroxycinnamic acid, Methyl ester OF p-hydroxycinnamate, Methyl p-coumaric acid, Methyl p-hydroxycinnamic acid, Methyl-p-coumaric acid, p-Coumarate methyl ester, p-Hydroxycinnamate methyl ester, 4-Coumarate methyl ester, 4-Coumaric acid methyl ester, (e)-isomer, Para-coumaric acid methyl ester |
| Compound Name | methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 178.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -2.5120978615384613 |
| Inchi | InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3 |
| Smiles | COC(=O)C=CC1=CC=C(C=C1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Coumaric acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aglaia Tsangii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Anaxagorea Dolichocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Baccharis Sagittalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Calicotome Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Caulerpa Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cedrela Fissilis (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Delphinium Shawurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Dorycnium Suffruticosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Fagraea Gracilipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Garcinia Xipshuanbannaensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Gutierrezia Lucida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Helichrysum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Ipomoea Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Iryanthera Paraensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Lathyrus Nissolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Leonurus Persicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Liparis Loeselii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Magnolia Pterocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Magnolia Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Pedicularis Procera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Peltogyne Porphyrocardia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Phyllostachys Edulis (Plant) Rel Props:Source_db:fooddb_chem_all - 26. Outgoing r'ship
FOUND_INto/from Pinus Brutia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Ratibida Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Senecio Ambraceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Teucrium Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all