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

Systemtic Name: benzene-1,3-dicarboxylic acid; 2,2-dimethylpropane-1,3-diol; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol Openeye Name: 2,2-dimethylpropane-1,3-diol; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; isophthalic acid CAS Name: benzene-1,3-dicarboxylic acid; 2,2-dimethylpropane-1,3-diol; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol IUPAC Name: benzene-1,3-dicarboxylic acid; 2,2-dimethylpropane-1,3-diol; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol Traditional Name: 2,2-dimethylpropane-1,3-diol; 2-ethyl-2-methylol-propane-1,3-diol; isophthalic acid Formula: C19H32O9 MolecularWeight: 404.45198

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H6O4.C6H14O3.C5H12O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-2-6(3-7,4-8)5-9;1-5(2,3-6)4-7/h1-4H,(H,9,10)(H,11,12);7-9H,2-5H2,1H3;6-7H,3-4H2,1-2H3