benzene-1,3-dicarboxylic acid; dipropyl benzene-1,2-dicarboxylate

Systemtic Name: benzene-1,3-dicarboxylic acid; dipropyl benzene-1,2-dicarboxylate Openeye Name: dipropyl benzene-1,2-dicarboxylate; isophthalic acid CAS Name: benzene-1,3-dicarboxylic acid; benzene-1,2-dicarboxylic acid dipropyl ester IUPAC Name: benzene-1,3-dicarboxylic acid; dipropyl benzene-1,2-dicarboxylate Traditional Name: benzene-1,2-dicarboxylic acid dipropyl ester; isophthalic acid Formula: C22H24O8 MolecularWeight: 416.42116

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCOC(=O)C1=CC=CC=C1C(=O)OCCC.C1=CC(=CC(=C1)C(=O)O)C(=O)O

Isomeric SMILES

CCCOC(=O)C1=CC=CC=C1C(=O)OCCC.C1=CC(=CC(=C1)C(=O)O)C(=O)O

InChI

InChI=1S/C14H18O4.C8H6O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2;9-7(10)5-2-1-3-6(4-5)8(11)12/h5-8H,3-4,9-10H2,1-2H3;1-4H,(H,9,10)(H,11,12)