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

Systemtic Name: benzene-1,3-dicarboxylic acid; furan-2,5-dione; 2-methylpropane-1,3-diol Openeye Name: furan-2,5-dione; isophthalic acid; 2-methylpropane-1,3-diol CAS Name: benzene-1,3-dicarboxylic acid; furan-2,5-dione; 2-methylpropane-1,3-diol IUPAC Name: benzene-1,3-dicarboxylic acid; furan-2,5-dione; 2-methylpropane-1,3-diol Traditional Name: furan-2,5-quinone; isophthalic acid; 2-methylpropane-1,3-diol Formula: C16H18O9 MolecularWeight: 354.30872

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H6O4.C4H2O3.C4H10O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;5-3-1-2-4(6)7-3;1-4(2-5)3-6/h1-4H,(H,9,10)(H,11,12);1-2H;4-6H,2-3H2,1H3