benzene-1,3-dicarboxylic acid; hexanedioic acid; 2,2,4-trimethylpentane-1,3-diol

Systemtic Name: benzene-1,3-dicarboxylic acid; hexanedioic acid; 2,2,4-trimethylpentane-1,3-diol Openeye Name: adipic acid; isophthalic acid; 2,2,4-trimethylpentane-1,3-diol CAS Name: benzene-1,3-dicarboxylic acid; hexanedioic acid; 2,2,4-trimethylpentane-1,3-diol IUPAC Name: benzene-1,3-dicarboxylic acid; hexanedioic acid; 2,2,4-trimethylpentane-1,3-diol Traditional Name: adipic acid; isophthalic acid; 2,2,4-trimethylpentane-1,3-diol Formula: C22H34O10 MolecularWeight: 458.49936

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H6O4.C8H18O2.C6H10O4/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-6(2)7(10)8(3,4)5-9;7-5(8)3-1-2-4-6(9)10/h1-4H,(H,9,10)(H,11,12);6-7,9-10H,5H2,1-4H3;1-4H2,(H,7,8)(H,9,10)