calcium (4E)-2-methyl-3-oxidanyl-4-(phenylmethylidene)-2-propyl-decanoate

Systemtic Name: calcium (4E)-2-methyl-3-oxidanyl-4-(phenylmethylidene)-2-propyl-decanoate Openeye Name: calcium (4E)-4-benzylidene-3-hydroxy-2-methyl-2-propyl-decanoate CAS Name: calcium (4E)-3-hydroxy-2-methyl-4-(phenylmethylene)-2-propyldecanoate IUPAC Name: calcium (4E)-4-benzylidene-3-hydroxy-2-methyl-2-propyldecanoate Traditional Name: calcium (E)-4-hexyl-3-hydroxy-2-methyl-5-phenyl-2-propyl-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(C)(CCC)C(=O)[O-])O.CCCCCCC(=CC1=CC=CC=C1)C(C(C)(CCC)C(=O)[O-])O.[Ca+2]

Isomeric SMILES

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

InChI

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