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2-Hydroxycinnamic acid, (2E)-

PubChem CID: 637540

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Compound Synonyms 2-Hydroxycinnamic acid, 614-60-8, trans-2-Hydroxycinnamic acid, o-Coumaric acid, 2-Coumaric acid, trans-o-Hydroxycinnamic acid, trans-o-Coumaric acid, 3-(2-hydroxyphenyl)acrylic acid, (E)-o-Hydroxycinnamic acid, 2-Coumarate, 2-Hydroxycinnamate, (2E)-3-(2-hydroxyphenyl)prop-2-enoic acid, 583-17-5, trans-2-Hydroxycinnamate, o-Hydroxy-trans-cinnamic acid, (E)-3-(2-Hydroxyphenyl)-2-propenoic acid, 2-Hydroxycinnamic acid, (E)-, (E)-3-(2-hydroxyphenyl)prop-2-enoic acid, (2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID, CINNAMIC ACID, o-HYDROXY-, (E)-, (E)-2-hydroxycinnamic acid, 2-Propenoic acid, 3-(2-hydroxyphenyl)-, (E)-, trans-2-coumaric acid, CCRIS 5834, 2-Propenoic acid, 3-(2-hydroxyphenyl)-, (2E)-, 2-Hydroxycinnamic acid, predominantly trans, UNII-23AU5FZB9C, EINECS 210-386-4, 23AU5FZB9C, (2E)-3-(2-Hydroxyphenyl)-2-propenoic acid, NSC 32952, (E)-3-(2-hydroxyphenyl)acrylic acid, 3-(2-hydroxyphenyl)prop-2-enoic acid, o-coumarate, BRN 1100900, 2-Propenoic acid, 3-(2-hydroxyphenyl)-, CHEBI:18125, 2-Hydroxycinnamic acid, (2E)-, MFCD00004379, NSC-32952, O-TRANS-COUMARIC ACID, CHEMBL52564, FEMA NO. 4700, (E)-3-(2-HYDROXY-PHENYL)-ACRYLIC ACID, 2-HYDROXYCINNAMIC ACID, TRANS-, 2-Hydroxycinamic acid, 3-(2-hydroxyphenyl)prop-2-enoate, o-Hydroxycinnamate, trans-o-Coumarate, ortho-Hydroxycinnamate, trans-o-Cumaric Acid, (E)-Coumarinic Acid, trans-o-Hydroxycinnamate, O- COUMARIC ACID, o-Hydroxy-trans-cinnamate, bmse000347, Cinnamic acid, o-hydroxy-, WLN: QV1U1R BQ, SCHEMBL64885, (2E)-2-hydroxycinnamic acid, 3-(2-hydroxyphenyl)acrylicacid, QSPL 150, CHEBI:18176, trans-o-HydroxyzimtsA currencyure, DTXSID10883240, 2-Hydroxycinnamic acid (Standard), ALBB-025832, HY-W012531R, NSC32952, BBL013048, BDBM50146462, STK301745, AKOS003790794, CS-W013247, DB01650, FH36885, HY-W012531, (E)-3-(2-hydroxyphenyl)-acrylic acid, CINNAMIC ACID,2-HYDROXY (TRANS), trans-3-(2-hydroxyphenyl)propenoic acid, AS-12449, NS00014689, C01772, 2-Hydroxycinnamic acid, predominantly trans, 97%, Q7072006, TRANS-2-HYDROXYCINNAMIC ACID, O-COUMARIC ACID, F2191-0203, (2E)-3-(2-hydroxyphenyl)acrylic acid predominately trans-, 90E8F55A-AB69-4720-95AF-747C2DCA5471, 210-386-4
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 57.5
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Cinnamic acids and derivatives
Deep Smiles OC=O)/C=C/cccccc6O
Heavy Atom Count 12.0
Classyfire Class Cinnamic acids and derivatives
Description Coumaric acid is a hydroxycinnamic acid, an organic compound that is a hydroxy derivative of cinnamic acid. There are three isomers, o-coumaric acid, m-coumaric acid, and p-coumaric acid, that differ by the position of the hydroxy substitution of the phenyl group. p-Coumaric acid is the most abundant isomer of the three in nature. o-Coumaric acid is found in many foods, some of which are common wheat, date, bilberry, and corn.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Hydroxycinnamic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 186.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P24385, P47199, O42713, P00915, P00918, P07451, P22748, P35218, Q9Y2D0, P23280, P43166, Q16790, O43570, Q8N1Q1, Q9ULX7, Q99N23, P19838, Q8TDS4, P47989, Q9R1U7, n.a., Q4QEW7
Iupac Name (E)-3-(2-hydroxyphenyl)prop-2-enoic acid
Prediction Hob 1.0
Class Cinnamic acids and derivatives
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT947, NPT233, NPT1062, NPT1144, NPT163
Xlogp 1.5
Superclass Phenylpropanoids and polyketides
Subclass Hydroxycinnamic acids and derivatives
Gsk 4 400 Rule True
Molecular Formula C9H8O3
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key PMOWTIHVNWZYFI-AATRIKPKSA-N
Silicos It Class Soluble
Fcsp3 0.0
Logs -1.564
Rotatable Bond Count 2.0
State Solid
Logd 1.877
Synonyms (2e)-3-(2-Hydroxyphenyl)-2-propenoate, (2e)-3-(2-HYDROXYPHENYL)acrylate, (e)-2-Hydroxycinnamate, (e)-3-(2-Hydroxy-phenyl)-acrylate, (e)-3-(2-Hydroxy-phenyl)-acrylic acid, (e)-3-(2-Hydroxyphenyl)-2-propenoate, (e)-O-Hydroxycinnamate, 2-Coumarate, 2-Coumaric acid, 2-Hydroxycinnamate, 2-Hydroxycinnamic acid, 3-(2-Hydroxyphenyl)-2-propenoic acid, 3-(2-Hydroxyphenyl)acrylic acid, 3-(2-Hydroxyphenyl)prop-2-enoate, 3-(2-Hydroxyphenyl)prop-2-enoic acid, o-Coumarate, o-Coumaric acid, o-Cumaric acid, o-Hydroxycinnamate, O-Hydroxycinnamic acid, o-Hydroxycinnamic acid, 8CI, ortho-Hydroxycinnamate, ortho-Hydroxycinnamic acid, trans-O-Coumaric acid, (2E)-3-(2-Hydroxyphenyl)-2-propenoic acid, (2E)-3-(2-HYDROXYPHENYL)acrylIC ACID, (e)-2-Hydroxycinnamic acid, (e)-3-(2-Hydroxyphenyl)-2-propenoic acid, (e)-O-Hydroxycinnamic acid, O-Coumaric acid, O-Hydroxy-trans-cinnamic acid, trans-2-Hydroxycinnamate, trans-2-Hydroxycinnamic acid, trans-O-Hydroxycinnamic acid, (2E)-3-(2-Hydroxyphenyl)-2-propenoate, (2E)-3-(2-HYDROXYPHENYL)acrylate, O-Coumarate, O-Hydroxy-trans-cinnamate, trans-O-Hydroxycinnamate, 2-Hydroxycinnamic acid, (e)-isomer, Ortho-hydroxycinnamic acid, 2-Hydroxycinnamic acid, (Z)-isomer, O-Hydroxycinnamate, trans-O-Coumarate, trans-2-Coumarate, (E)-3-(2-Hydroxyphenyl)acrylic acid, o-Hydroxycinnamic acid, trans-o-Coumaric acid, trans-2-Coumaric acid, (2E)-3-(2-Hydroxyphenyl)prop-2-enoic acid, 2'-Hydroxycinnamic acid, (e)-2-hydroxycinnamic acid, coumaric-acid, o-coumaric acid, o-coumaric-acid
Substituent Name Hydroxycinnamic acid, Coumaric acid or derivatives, Coumaric acid, Cinnamic acid, Phenylpropene, Styrene, Phenol, Benzenoid, Monocyclic benzene moiety, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound
Esol Class Soluble
Functional Groups c/C=C/C(=O)O, cO
Compound Name 2-Hydroxycinnamic acid, (2E)-
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 164.047
Formal Charge 0.0
Monoisotopic Mass 164.047
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 164.16
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.374692
Inchi InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+
Smiles C1=CC=C(C(=C1)/C=C/C(=O)O)O
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Hydroxycinnamic acids
Np Classifier Superclass Phenylpropanoids (C6-C3)

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