calcium (4E)-2,2-diethyl-3-oxidanyl-4-(phenylmethylidene)decanoate

Systemtic Name: calcium (4E)-2,2-diethyl-3-oxidanyl-4-(phenylmethylidene)decanoate Openeye Name: calcium (4E)-4-benzylidene-2,2-diethyl-3-hydroxy-decanoate CAS Name: calcium (4E)-2,2-diethyl-3-hydroxy-4-(phenylmethylene)decanoate IUPAC Name: calcium (4E)-4-benzylidene-2,2-diethyl-3-hydroxydecanoate Traditional Name: calcium (E)-2,2-diethyl-4-hexyl-3-hydroxy-5-phenyl-pent-4-enoate Formula: C42H62CaO6 MolecularWeight: 703.01608

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(=CC1=CC=CC=C1)C(C(CC)(CC)C(=O)[O-])O.CCCCCCC(=CC1=CC=CC=C1)C(C(CC)(CC)C(=O)[O-])O.[Ca+2]

Isomeric SMILES

CCCCCC/C(=C\C1=CC=CC=C1)/C(O)C(C(=O)[O-])(CC)CC.CCCCCC/C(=C\C1=CC=CC=C1)/C(O)C(C(=O)[O-])(CC)CC.[Ca+2]

InChI

InChI=1S/2C21H32O3.Ca/c2*1-4-7-8-12-15-18(16-17-13-10-9-11-14-17)19(22)21(5-2,6-3)20(23)24;/h2*9-11,13-14,16,19,22H,4-8,12,15H2,1-3H3,(H,23,24);/q;;+2/p-2/b2*18-16+;