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

Systemtic Name: benzene-1,3-dicarboxylic acid; 2,2-dimethylpropane-1,3-diol; furan-2,5-dione Openeye Name: 2,2-dimethylpropane-1,3-diol; furan-2,5-dione; isophthalic acid CAS Name: benzene-1,3-dicarboxylic acid; 2,2-dimethylpropane-1,3-diol; furan-2,5-dione IUPAC Name: benzene-1,3-dicarboxylic acid; 2,2-dimethylpropane-1,3-diol; furan-2,5-dione Traditional Name: 2,2-dimethylpropane-1,3-diol; furan-2,5-quinone; isophthalic acid Formula: C17H20O9 MolecularWeight: 368.3353

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CO)CO.C1=CC(=CC(=C1)C(=O)O)C(=O)O.C1=CC(=O)OC1=O

Isomeric SMILES

CC(C)(CO)CO.C1=CC(=CC(=C1)C(=O)O)C(=O)O.C1=CC(=O)OC1=O

InChI

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