2-butyl-2,4-diphosphono-pentanedioic acid; ethyl 2-diethoxyphosphorylhexanoate

Systemtic Name: 2-butyl-2,4-diphosphono-pentanedioic acid; ethyl 2-diethoxyphosphorylhexanoate Openeye Name: 2-butyl-2,4-diphosphono-pentanedioic acid; ethyl 2-diethoxyphosphorylhexanoate CAS Name: 2-butyl-2,4-diphosphonopentanedioic acid; 2-diethoxyphosphorylhexanoic acid ethyl ester IUPAC Name: 2-butyl-2,4-diphosphonopentanedioic acid; ethyl 2-diethoxyphosphorylhexanoate Traditional Name: 2-butyl-2,4-diphosphono-glutaric acid; 2-diethoxyphosphorylhexanoic acid ethyl ester Formula: C21H43O15P3 MolecularWeight: 628.478403

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)OCC)P(=O)(OCC)OCC.CCCCC(CC(C(=O)O)P(=O)(O)O)(C(=O)O)P(=O)(O)O

Isomeric SMILES

CCCCC(C(=O)OCC)P(=O)(OCC)OCC.CCCCC(CC(C(=O)O)P(=O)(O)O)(C(=O)O)P(=O)(O)O

InChI

InChI=1S/C12H25O5P.C9H18O10P2/c1-5-9-10-11(12(13)15-6-2)18(14,16-7-3)17-8-4;1-2-3-4-9(8(12)13,21(17,18)19)5-6(7(10)11)20(14,15)16/h11H,5-10H2,1-4H3;6H,2-5H2,1H3,(H,10,11)(H,12,13)(H2,14,15,16)(H2,17,18,19)