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4-Hydroxycinnamaldehyde

PubChem CID: 641301

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Compound Synonyms 3-(4-hydroxyphenyl)acrylaldehyde, p-Coumaraldehyde, 2538-87-6, 20711-53-9, (E)-3-(4-Hydroxyphenyl)acrylaldehyde, p-Hydroxycinnamaldehyde, 4-hydroxycinnamaldehyde, 2-propenal, 3-(4-hydroxyphenyl)-, (2E)-, (E)-3-(4-hydroxyphenyl)prop-2-enal, 4-Hydroxycinnamyl aldehyde, trans-p-Hydroxycinnamaldehyde, COUMARALDEHYDE, trans-p-Coumaraldehyde, CHEBI:28353, (2E)-3-(4-hydroxyphenyl)acrylaldehyde, (2E)-3-(4-hydroxyphenyl)prop-2-enal, trans-4-hydroxycinnamaldehyde, DTXSID001314202, p-coumaryl aldehyde, 4-coumaraldehyde, MFCD00599378, (E)-3-(4-hydroxyphenyl)-2-propenal, (E)-4-coumaraldehyde, 4-hydroxy cinnamaldehyde, bmse000611, bmse010084, SPECTRUM231070, SCHEMBL196960, SCHEMBL197453, CHEMBL431836, MCC6940, DTXCID001744013, CCG-39470, AKOS006271961, FH30857, NCGC00095729-01, AS-50095, DB-131165, CS-0188261, C05608, O10873, 3-(4-Hydroxyphenyl)acrylaldehyde, p-Coumaraldehyde, Q27103652, InChI=1/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1, 663-291-9
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Deep Smiles O=C/C=C/cccccc6))O
Heavy Atom Count 11.0
Classyfire Class Cinnamaldehydes
Description Constituent of Alpinia galanga (greater galangal) rhizomes Cucurbita maxima. (E)-3-(4-Hydroxyphenyl)-2-propenal is found in many foods, some of which are climbing bean, japanese walnut, chicory leaves, and walnut.
Scaffold Graph Node Level C1CCCCC1
Isotope Atom Count 0.0
Molecular Complexity 144.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P22309, P09211, P0DMM9, B2RXH2, P10636, P00352, Q9NUW8, Q9NPD5, Q9Y6L6, n.a.
Iupac Name (E)-3-(4-hydroxyphenyl)prop-2-enal
Prediction Hob 1.0
Class Cinnamaldehydes
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT48, NPT51, NPT94
Xlogp 1.8
Superclass Phenylpropanoids and polyketides
Gsk 4 400 Rule True
Molecular Formula C9H8O2
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key CJXMVKYNVIGQBS-OWOJBTEDSA-N
Silicos It Class Soluble
Fcsp3 0.0
Logs -1.623
Rotatable Bond Count 2.0
State Solid
Logd 1.477
Synonyms (2e)-3-(4-Hydroxyphenyl)acrylaldehyde, 4-Hydroxycinnamyl aldehyde, P-Coumaraldehyde, P-Hydroxycinnamaldehyde, trans-4-Hydroxycinnamaldehyde, trans-p-Hydroxycinnamaldehyde, (2E)-3-(4-Hydroxyphenyl)acrylaldehyde, (e)-4-Coumaraldehyde, p-Hydroxycinnamaldehyde, p-Coumaraldehyde, Hydroxycinnamaldehyde, (2E)-3-(4-Hydroxyphenyl)-2-propenal, (E)-3-(4-Hydroxyphenyl)-2-propenal, (E)-3-(4-Hydroxyphenyl)acrylaldehyde, (E)-p-Hydroxycinnamaldehyde, 3-(4-Hydroxyphenyl)-2-propenal, 4-Coumaraldehyde, 4-Hydroxycinnamaldehyde, Coumaraldehyde, p-Coumaroyl aldehyde, trans-p-Coumaraldehyde, p-hydroxycinnamaldehyde, trans-p-hydroxycinnamaldehyde
Substituent Name Cinnamaldehyde, Phenylpropene, Styrene, Phenol, Benzenoid, Monocyclic benzene moiety, Enal, Alpha,beta-unsaturated aldehyde, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aldehyde, Aromatic homomonocyclic compound
Esol Class Soluble
Functional Groups c/C=C/C=O, cO
Compound Name 4-Hydroxycinnamaldehyde
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 148.052
Formal Charge 0.0
Monoisotopic Mass 148.052
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 148.16
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 -2.1327345636363635
Inchi InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+
Smiles C1=CC(=CC=C1/C=C/C=O)O
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Cinnamaldehydes
Np Classifier Superclass Phenylpropanoids (C6-C3)