Molecule ID: 92136193

IUPAC Name: 2,4-dichloro-6-hexanoyl-5-hydroxy-3-methoxyphenolate

Description: The molecule is a phenolate anion resulting from the removal of a proton from one of the hydroxy groups of 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one (DIF-1). The major structure at pH 7.3. It is a conjugate base of a 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one.

SMILES: CCCCCC(=O)c1c([O-])c(Cl)c(OC)c(Cl)c1O

SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][O][O]

InChI: InChI=1S/C13H16Cl2O4/c1-3-4-5-6-7(16)8-11(17)9(14)13(19-2)10(15)12(8)18/h17-18H,3-6H2,1-2H3/p-1

Molecular Properties:
- Polar Surface Area: 69.6 Ų
- LogP: 5.2