benzene-1,3-dicarboxylic acid; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid

Systemtic Name: benzene-1,3-dicarboxylic acid; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid Openeye Name: adipic acid; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; isophthalic acid CAS Name: benzene-1,3-dicarboxylic acid; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid IUPAC Name: benzene-1,3-dicarboxylic acid; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid Traditional Name: adipic acid; 2-ethyl-2-methylol-propane-1,3-diol; isophthalic acid Formula: C20H30O11 MolecularWeight: 446.4456

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H6O4.C6H10O4.C6H14O3/c9-7(10)5-2-1-3-6(4-5)8(11)12;7-5(8)3-1-2-4-6(9)10;1-2-6(3-7,4-8)5-9/h1-4H,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3