benzene-1,3-dicarboxylic acid; 2-benzofuran-1,3-dione; 2,2-dimethylpropane-1,3-diol; furan-2,5-dione; hexanedioic acid; propane-1,2-diol

Systemtic Name: benzene-1,3-dicarboxylic acid; 2-benzofuran-1,3-dione; 2,2-dimethylpropane-1,3-diol; furan-2,5-dione; hexanedioic acid; propane-1,2-diol Openeye Name: adipic acid; 2,2-dimethylpropane-1,3-diol; furan-2,5-dione; isobenzofuran-1,3-dione; isophthalic acid; propane-1,2-diol CAS Name: benzene-1,3-dicarboxylic acid; 2,2-dimethylpropane-1,3-diol; furan-2,5-dione; hexanedioic acid; isobenzofuran-1,3-dione; propane-1,2-diol IUPAC Name: benzene-1,3-dicarboxylic acid; 2-benzofuran-1,3-dione; 2,2-dimethylpropane-1,3-diol; furan-2,5-dione; hexanedioic acid; propane-1,2-diol Traditional Name: adipic acid; 2,2-dimethylpropane-1,3-diol; furan-2,5-quinone; isophthalic acid; phthalic anhydride; propane-1,2-diol Formula: C34H42O18 MolecularWeight: 738.68648

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CO)O.CC(C)(CO)CO.C1=CC=C2C(=C1)C(=O)OC2=O.C1=CC(=CC(=C1)C(=O)O)C(=O)O.C1=CC(=O)OC1=O.C(CCC(=O)O)CC(=O)O

Isomeric SMILES

CC(CO)O.CC(C)(CO)CO.C1=CC=C2C(=C1)C(=O)OC2=O.C1=CC(=CC(=C1)C(=O)O)C(=O)O.C1=CC(=O)OC1=O.C(CCC(=O)O)CC(=O)O

InChI

InChI=1S/C8H6O4.C8H4O3.C6H10O4.C5H12O2.C4H2O3.C3H8O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;9-7-5-3-1-2-4-6(5)8(10)11-7;7-5(8)3-1-2-4-6(9)10;1-5(2,3-6)4-7;5-3-1-2-4(6)7-3;1-3(5)2-4/h1-4H,(H,9,10)(H,11,12);1-4H;1-4H2,(H,7,8)(H,9,10);6-7H,3-4H2,1-2H3;1-2H;3-5H,2H2,1H3