benzene-1,3-dicarboxylic acid; (9Z,12Z)-octadeca-9,12-dienoic acid; propane-1,2-diol

Systemtic Name: benzene-1,3-dicarboxylic acid; (9Z,12Z)-octadeca-9,12-dienoic acid; propane-1,2-diol Openeye Name: isophthalic acid; (9Z,12Z)-octadeca-9,12-dienoic acid; propane-1,2-diol CAS Name: benzene-1,3-dicarboxylic acid; (9Z,12Z)-octadeca-9,12-dienoic acid; propane-1,2-diol IUPAC Name: benzene-1,3-dicarboxylic acid; (9Z,12Z)-octadeca-9,12-dienoic acid; propane-1,2-diol Traditional Name: isophthalic acid; (9Z,12Z)-octadeca-9,12-dienoic acid; propane-1,2-diol Formula: C47H78O10 MolecularWeight: 803.11622

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC=CCC=CCCCCCCCC(=O)O.CCCCCC=CCC=CCCCCCCCC(=O)O.CC(CO)O.C1=CC(=CC(=C1)C(=O)O)C(=O)O

Isomeric SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CC(O)CO.C1=CC(=CC(=C1)C(=O)O)C(=O)O

InChI

InChI=1S/2C18H32O2.C8H6O4.C3H8O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;9-7(10)5-2-1-3-6(4-5)8(11)12;1-3(5)2-4/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1-4H,(H,9,10)(H,11,12);3-5H,2H2,1H3/b2*7-6-,10-9-;;