(E)-but-2-enedioate; cerium(4+); 2-ethylhexanoate

Systemtic Name: (E)-but-2-enedioate; cerium(4+); 2-ethylhexanoate Openeye Name: (E)-but-2-enedioate; cerium(4+); 2-ethylhexanoate CAS Name: (E)-2-butenedioate; cerium(4+); 2-ethylhexanoate IUPAC Name: (E)-but-2-enedioate; cerium(4+); 2-ethylhexanoate Traditional Name: cerium(4+); 2-ethylhexanoate; tetrafumarate Formula: C48H68Ce3O24 MolecularWeight: 1449.38712

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].C(=CC(=O)[O-])C(=O)[O-].C(=CC(=O)[O-])C(=O)[O-].C(=CC(=O)[O-])C(=O)[O-].C(=CC(=O)[O-])C(=O)[O-].[Ce+4].[Ce+4].[Ce+4]

Isomeric SMILES

CCCCC(C(=O)[O-])CC.CCCCC(C(=O)[O-])CC.CCCCC(C(=O)[O-])CC.CCCCC(C(=O)[O-])CC.C(=C/C(=O)[O-])\C(=O)[O-].C(=C/C(=O)[O-])\C(=O)[O-].C(=C/C(=O)[O-])\C(=O)[O-].C(=C/C(=O)[O-])\C(=O)[O-].[Ce+4].[Ce+4].[Ce+4]

InChI

InChI=1S/4C8H16O2.4C4H4O4.3Ce/c4*1-3-5-6-7(4-2)8(9)10;4*5-3(6)1-2-4(7)8;;;/h4*7H,3-6H2,1-2H3,(H,9,10);4*1-2H,(H,5,6)(H,7,8);;;/q;;;;;;;;3*+4/p-12/b;;;;4*2-1+;;;