butane-1,4-diol; dimethyl benzene-1,4-dicarboxylate; hexanedioic acid

Systemtic Name: butane-1,4-diol; dimethyl benzene-1,4-dicarboxylate; hexanedioic acid Openeye Name: adipic acid; butane-1,4-diol; dimethyl benzene-1,4-dicarboxylate CAS Name: benzene-1,4-dicarboxylic acid dimethyl ester; butane-1,4-diol; hexanedioic acid IUPAC Name: butane-1,4-diol; dimethyl benzene-1,4-dicarboxylate; hexanedioic acid Traditional Name: adipic acid; benzene-1,4-dicarboxylic acid dimethyl ester; butane-1,4-diol Formula: C20H30O10 MolecularWeight: 430.4462

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C10H10O4.C6H10O4.C4H10O2/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;7-5(8)3-1-2-4-6(9)10;5-3-1-2-4-6/h3-6H,1-2H3;1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2