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

Systemtic Name: calcium; (E)-but-2-enedioate; (E)-4-oxidanylidene-4-tetradecoxy-but-2-enoate Openeye Name: calcium; (E)-but-2-enedioate; (E)-4-oxo-4-tetradecoxy-but-2-enoate CAS Name: calcium; (E)-2-butenedioate; (E)-4-oxo-4-tetradecoxy-2-butenoate IUPAC Name: calcium; (E)-but-2-enedioate; (E)-4-oxo-4-tetradecoxybut-2-enoate Traditional Name: calcium (E)-4-keto-4-myristyloxy-but-2-enoate fumarate Formula: C40H64CaO12-2 MolecularWeight: 777.00696

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCOC(=O)C=CC(=O)[O-].CCCCCCCCCCCCCCOC(=O)C=CC(=O)[O-].C(=CC(=O)[O-])C(=O)[O-].[Ca+2]

Isomeric SMILES

CCCCCCCCCCCCCCOC(=O)/C=C/C(=O)[O-].CCCCCCCCCCCCCCOC(=O)/C=C/C(=O)[O-].C(=C/C(=O)[O-])\C(=O)[O-].[Ca+2]

InChI

InChI=1S/2C18H32O4.C4H4O4.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18(21)15-14-17(19)20;5-3(6)1-2-4(7)8;/h2*14-15H,2-13,16H2,1H3,(H,19,20);1-2H,(H,5,6)(H,7,8);/q;;;+2/p-4/b2*15-14+;2-1+;