benzene-1,3-dicarboxylic acid; (E)-but-2-enedioic acid; ethane-1,2-diol; 3-methylheptane

Systemtic Name: benzene-1,3-dicarboxylic acid; (E)-but-2-enedioic acid; ethane-1,2-diol; 3-methylheptane Openeye Name: ethylene glycol; fumaric acid; isophthalic acid; 3-methylheptane CAS Name: benzene-1,3-dicarboxylic acid; (E)-2-butenedioic acid; ethane-1,2-diol; 3-methylheptane IUPAC Name: benzene-1,3-dicarboxylic acid; (E)-but-2-enedioic acid; ethane-1,2-diol; 3-methylheptane Traditional Name: ethylene glycol; fumaric acid; isophthalic acid; 3-methylheptane Formula: C22H34O10 MolecularWeight: 458.49936

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCCC(C)CC.C1=CC(=CC(=C1)C(=O)O)C(=O)O.C(CO)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C8H6O4.C8H18.C4H4O4.C2H6O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-4-6-7-8(3)5-2;5-3(6)1-2-4(7)8;3-1-2-4/h1-4H,(H,9,10)(H,11,12);8H,4-7H2,1-3H3;1-2H,(H,5,6)(H,7,8);3-4H,1-2H2/b;;2-1+;