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

Systemtic Name: calcium (4E)-2,2-dimethyl-3-oxidanyl-4-(phenylmethylidene)decanoate Openeye Name: calcium (4E)-4-benzylidene-3-hydroxy-2,2-dimethyl-decanoate CAS Name: calcium (4E)-3-hydroxy-2,2-dimethyl-4-(phenylmethylene)decanoate IUPAC Name: calcium (4E)-4-benzylidene-3-hydroxy-2,2-dimethyldecanoate Traditional Name: calcium (E)-4-hexyl-3-hydroxy-2,2-dimethyl-5-phenyl-pent-4-enoate Formula: C38H54CaO6 MolecularWeight: 646.90976

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C19H28O3.Ca/c2*1-4-5-6-10-13-16(14-15-11-8-7-9-12-15)17(20)19(2,3)18(21)22;/h2*7-9,11-12,14,17,20H,4-6,10,13H2,1-3H3,(H,21,22);/q;;+2/p-2/b2*16-14+;