calcium; (E)-but-2-enedioate; dodecane; (E)-4-dodecoxy-4-oxidanylidene-but-2-enoate

Systemtic Name: calcium; (E)-but-2-enedioate; dodecane; (E)-4-dodecoxy-4-oxidanylidene-but-2-enoate Openeye Name: calcium; (E)-but-2-enedioate; dodecane; (E)-4-dodecoxy-4-oxo-but-2-enoate CAS Name: calcium; (E)-2-butenedioate; dodecane; (E)-4-dodecoxy-4-oxo-2-butenoate IUPAC Name: calcium; (E)-but-2-enedioate; dodecane; (E)-4-dodecoxy-4-oxobut-2-enoate Traditional Name: calcium; dodecane; (E)-4-keto-4-lauryloxy-but-2-enoate; fumarate Formula: C60H106CaO12-4 MolecularWeight: 1059.55444

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC[CH2-].CCCCCCCCCCC[CH2-].CCCCCCCCCCCCOC(=O)C=CC(=O)[O-].CCCCCCCCCCCCOC(=O)C=CC(=O)[O-].C(=CC(=O)[O-])C(=O)[O-].[Ca+2]

Isomeric SMILES

CCCCCCCCCCC[CH2-].CCCCCCCCCCC[CH2-].CCCCCCCCCCCCOC(=O)/C=C/C(=O)[O-].CCCCCCCCCCCCOC(=O)/C=C/C(=O)[O-].C(=C/C(=O)[O-])\C(=O)[O-].[Ca+2]

InChI

InChI=1S/2C16H28O4.2C12H25.C4H4O4.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;2*1-3-5-7-9-11-12-10-8-6-4-2;5-3(6)1-2-4(7)8;/h2*12-13H,2-11,14H2,1H3,(H,17,18);2*1,3-12H2,2H3;1-2H,(H,5,6)(H,7,8);/q;;2*-1;;+2/p-4/b2*13-12+;;;2-1+;