benzene-1,3-dicarboxylic acid; 2,2-dimethylpropane-1,3-diol

Systemtic Name: benzene-1,3-dicarboxylic acid; 2,2-dimethylpropane-1,3-diol Openeye Name: 2,2-dimethylpropane-1,3-diol; isophthalic acid CAS Name: benzene-1,3-dicarboxylic acid; 2,2-dimethylpropane-1,3-diol IUPAC Name: benzene-1,3-dicarboxylic acid; 2,2-dimethylpropane-1,3-diol Traditional Name: 2,2-dimethylpropane-1,3-diol; isophthalic acid Formula: C13H18O6 MolecularWeight: 270.27842

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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