(E)-but-2-enedioate; (Z)-2-octan-3-ylbut-2-enedioate

Systemtic Name: (E)-but-2-enedioate; (Z)-2-octan-3-ylbut-2-enedioate Openeye Name: (E)-but-2-enedioate; (Z)-2-(1-ethylhexyl)but-2-enedioate CAS Name: (E)-2-butenedioate; (Z)-2-octan-3-yl-2-butenedioate IUPAC Name: (E)-but-2-enedioate; (Z)-2-octan-3-ylbut-2-enedioate Traditional Name: (Z)-2-(1-ethylhexyl)but-2-enedioate fumarate Formula: C28H38O12-6 MolecularWeight: 566.59412

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCCCC(/C(=C/C(=O)[O-])/C(=O)[O-])CC.CCCCCC(/C(=C/C(=O)[O-])/C(=O)[O-])CC.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/2C12H20O4.C4H4O4/c2*1-3-5-6-7-9(4-2)10(12(15)16)8-11(13)14;5-3(6)1-2-4(7)8/h2*8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16);1-2H,(H,5,6)(H,7,8)/p-6/b2*10-8-;2-1+