2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocylic ring .

Carbocyclic fatty acids

Organic compounds

Lipids and lipid-like molecules

Fatty Acyls

Fatty acids and conjugates

Calculated Property

kind Value Source
logP -0.41 ALOGPS
logS -1.9 ALOGPS
Water Solubility 2.73e+00 g/l ALOGPS
logP -0.32 ChemAxon
IUPAC Name (1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid ChemAxon
Traditional IUPAC Name shchc ChemAxon
Molecular Weight 240.2094 ChemAxon
Monoisotopic Weight 240.063388116 ChemAxon
SMILES [H][C@@]1(O)C=CC=C(C(=O)CCC(O)=O)[C@@]1([H])C(O)=O ChemAxon
Molecular Formula C11H12O6 ChemAxon
InChI InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1 ChemAxon
InChIKey InChIKey=QJYRAJSESKVEAE-PSASIEDQSA-N ChemAxon
Polar Surface Area (PSA) 111.9 ChemAxon
Refractivity 57.88 ChemAxon
Polarizability 22.36 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 3.63 ChemAxon
pKa (strongest basic) -3.1 ChemAxon
Physiological Charge -2 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • o-succinylbenzoate synthase : in Escherichia coli (strain K12)