4,5,6-tricarboxyoxy-2-(2,4-dimethyl-1-oxidanyl-hexyl)-3-ethyl-octanoic acid

Systemtic Name: 4,5,6-tricarboxyoxy-2-(2,4-dimethyl-1-oxidanyl-hexyl)-3-ethyl-octanoic acid Openeye Name: 4,5,6-tricarboxyoxy-3-ethyl-2-(1-hydroxy-2,4-dimethyl-hexyl)octanoic acid CAS Name: 4,5,6-tricarboxyoxy-3-ethyl-2-(1-hydroxy-2,4-dimethylhexyl)octanoic acid IUPAC Name: 4,5,6-tricarboxyoxy-3-ethyl-2-(1-hydroxy-2,4-dimethylhexyl)octanoic acid Traditional Name: 4,5,6-tricarboxyoxy-3-ethyl-2-(1-hydroxy-2,4-dimethyl-hexyl)caprylic acid Formula: C21H36O12 MolecularWeight: 480.50334

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)CC(C)C(C(C(CC)C(C(C(CC)OC(=O)O)OC(=O)O)OC(=O)O)C(=O)O)O

Isomeric SMILES

CCC(C)CC(C)C(C(C(CC)C(C(C(CC)OC(=O)O)OC(=O)O)OC(=O)O)C(=O)O)O

InChI

InChI=1S/C21H36O12/c1-6-10(4)9-11(5)15(22)14(18(23)24)12(7-2)16(32-20(27)28)17(33-21(29)30)13(8-3)31-19(25)26/h10-17,22H,6-9H2,1-5H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)