4-ethyloctane-3,3-diol; 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: 4-ethyloctane-3,3-diol; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: 4-ethyloctane-3,3-diol citrate CAS Name: 4-ethyloctane-3,3-diol; 2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name: 4-ethyloctane-3,3-diol; 2-hydroxypropane-1,2,3-tricarboxylate Traditional Name: 4-ethyloctane-3,3-diol citrate Formula: C16H27O9-3 MolecularWeight: 363.38018

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)C(CC)(O)O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

Isomeric SMILES

CCCCC(CC)C(CC)(O)O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

InChI

InChI=1S/C10H22O2.C6H8O7/c1-4-7-8-9(5-2)10(11,12)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h9,11-12H,4-8H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3