3-(7,7-dimethyloctyl)-4-heptyl-phthalic acid; 4-heptyl-3-(7-methyloctyl)phthalate

Systemtic Name: 3-(7,7-dimethyloctyl)-4-heptyl-phthalic acid; 4-heptyl-3-(7-methyloctyl)phthalate Openeye Name: 3-(7,7-dimethyloctyl)-4-heptyl-phthalic acid; 4-heptyl-3-(7-methyloctyl)phthalate CAS Name: 3-(7,7-dimethyloctyl)-4-heptylphthalic acid; 4-heptyl-3-(7-methyloctyl)phthalate IUPAC Name: 3-(7,7-dimethyloctyl)-4-heptylphthalic acid; 4-heptyl-3-(7-methyloctyl)phthalate Traditional Name: 3-(7,7-dimethyloctyl)-4-heptyl-phthalic acid; 4-heptyl-3-(7-methyloctyl)phthalate Formula: C49H76O8-2 MolecularWeight: 793.12294

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CCCCCCC(C)(C)C.CCCCCCCC1=C(C(=C(C=C1)C(=O)[O-])C(=O)[O-])CCCCCCC(C)C

Isomeric SMILES

CCCCCCCC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CCCCCCC(C)(C)C.CCCCCCCC1=C(C(=C(C=C1)C(=O)[O-])C(=O)[O-])CCCCCCC(C)C

InChI

InChI=1S/C25H40O4.C24H38O4/c1-5-6-7-8-11-14-19-16-17-21(23(26)27)22(24(28)29)20(19)15-12-9-10-13-18-25(2,3)4;1-4-5-6-7-11-14-19-16-17-21(23(25)26)22(24(27)28)20(19)15-12-9-8-10-13-18(2)3/h16-17H,5-15,18H2,1-4H3,(H,26,27)(H,28,29);16-18H,4-15H2,1-3H3,(H,25,26)(H,27,28)/p-2