benzene-1,3-dicarboxylic acid; dimethyl benzene-1,4-dicarboxylate; ethane-1,2-diol

Systemtic Name: benzene-1,3-dicarboxylic acid; dimethyl benzene-1,4-dicarboxylate; ethane-1,2-diol Openeye Name: dimethyl benzene-1,4-dicarboxylate; ethylene glycol; isophthalic acid CAS Name: benzene-1,3-dicarboxylic acid; benzene-1,4-dicarboxylic acid dimethyl ester; ethane-1,2-diol IUPAC Name: benzene-1,3-dicarboxylic acid; dimethyl benzene-1,4-dicarboxylate; ethane-1,2-diol Traditional Name: benzene-1,4-dicarboxylic acid dimethyl ester; ethylene glycol; isophthalic acid Formula: C20H22O10 MolecularWeight: 422.38268

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C(=O)OC.C1=CC(=CC(=C1)C(=O)O)C(=O)O.C(CO)O

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C(=O)OC.C1=CC(=CC(=C1)C(=O)O)C(=O)O.C(CO)O

InChI

InChI=1S/C10H10O4.C8H6O4.C2H6O2/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;9-7(10)5-2-1-3-6(4-5)8(11)12;3-1-2-4/h3-6H,1-2H3;1-4H,(H,9,10)(H,11,12);3-4H,1-2H2