benzene-1,3-dicarboxylic acid; furan-2,5-dione; 3-(3-oxidanylpropoxy)propan-1-ol

Systemtic Name: benzene-1,3-dicarboxylic acid; furan-2,5-dione; 3-(3-oxidanylpropoxy)propan-1-ol Openeye Name: furan-2,5-dione; 3-(3-hydroxypropoxy)propan-1-ol; isophthalic acid CAS Name: benzene-1,3-dicarboxylic acid; furan-2,5-dione; 3-(3-hydroxypropoxy)-1-propanol IUPAC Name: benzene-1,3-dicarboxylic acid; furan-2,5-dione; 3-(3-hydroxypropoxy)propan-1-ol Traditional Name: furan-2,5-quinone; 3-(3-hydroxypropoxy)propan-1-ol; isophthalic acid Formula: C18H22O10 MolecularWeight: 398.36128

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H6O4.C6H14O3.C4H2O3/c9-7(10)5-2-1-3-6(4-5)8(11)12;7-3-1-5-9-6-2-4-8;5-3-1-2-4(6)7-3/h1-4H,(H,9,10)(H,11,12);7-8H,1-6H2;1-2H