Molecule ID: 50901245

IUPAC Name: [(2S)-heptan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description: The molecule is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with heptan-2-ol. It has been isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite.

SMILES: CCCCC[C@H](C)OC(=O)/C=C/c1ccc(O)c(O)c1

SELFIES: [C][C][C][C][C][C@H1][Branch1][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/C16H22O4/c1-3-4-5-6-12(2)20-16(19)10-8-13-7-9-14(17)15(18)11-13/h7-12,17-18H,3-6H2,1-2H3/b10-8+/t12-/m0/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 4.2