(2E)-3-(3,4-dihydroxyphenyl)prop-2-enal
PubChem CID: 5281871
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| Compound Synonyms | Caffeic aldehyde, Caffeoyl Aldehyde, 141632-15-7, trans-caffeic aldehyde, 3,4-Dihydroxycinnamaldehyde, Caffeyl aldehyde, CHEMBL17291, 2-Propenal, 3-(3,4-dihydroxyphenyl)-, (2E)-, (E)-3-(3,4-dihydroxyphenyl)prop-2-enal, (2E)-3-(3,4-dihydroxyphenyl)prop-2-enal, 2A5UNB3LNK, 3-(3,4-dihydroxyphenyl)prop-2-enal, (2E)-3-(3,4-Dihydroxyphenyl)-2-propenal, CHEBI:28323, 2-Propenal, 3-(3,4-dihydroxyphenyl)-, 2-Propenal, 3-(3,4-dihydroxyphenyl)-, (E)-, AC1NQZ7R, caffealdehyde, (E)-caffeyl aldehyde, 68149-78-0, (E)-3-(3,4-Dihydroxyphenyl)acrylaldehyde, UNII-2A5UNB3LNK, SCHEMBL563358, (E)-3,4-dihydroxycinnamaldehyde, trans-3,4-dihydroxycinnamaldehyde, AXMVYSVVTMKQSL-OWOJBTEDSA-N, DTXSID401032315, RFA63215, BDBM50240383, 3-(3,4-Dihydroxyphenyl)acrylaldehyde, (E)-3-(3,4-Dihydroxy-phenyl)-propenal, (2E)-3-(3,4-dihydroxyphenyl)acrylaldehyde, CS-0225670, EN300-1246107, (E)-3-(3,4-Dihydroxyphenyl)-2-propenal, (2E)-3-(3,4-Dihydroxyphenyl)-2-propenal, 872-858-1 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 177.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P47989 |
| Iupac Name | (E)-3-(3,4-dihydroxyphenyl)prop-2-enal |
| Prediction Hob | 1.0 |
| Target Id | NPT967 |
| Xlogp | 1.1 |
| Molecular Formula | C9H8O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXMVYSVVTMKQSL-OWOJBTEDSA-N |
| Fcsp3 | 0.0 |
| Logs | -1.38 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.179 |
| Compound Name | (2E)-3-(3,4-dihydroxyphenyl)prop-2-enal |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.782492 |
| Inchi | InChI=1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-6,11-12H/b2-1+ |
| Smiles | C1=CC(=C(C=C1/C=C/C=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Taiwanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all