Molecule ID: 5317238

IUPAC Name: ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description: The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of trans-caffeic acid with ethanol. It has a role as an anti-inflammatory agent and an antineoplastic agent. It is an alkyl caffeate ester and an ethyl ester. It derives from a trans-caffeic acid.

SMILES: CCOC(=O)/C=C/c1ccc(O)c(O)c1

SELFIES: [C][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]

InChI: InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 2.6