2-benzofuran-1,3-dione; 2,2-dimethylpropane-1,3-diol; hexanedioic acid; propane-1,3-diol

Systemtic Name: 2-benzofuran-1,3-dione; 2,2-dimethylpropane-1,3-diol; hexanedioic acid; propane-1,3-diol Openeye Name: adipic acid; 2,2-dimethylpropane-1,3-diol; isobenzofuran-1,3-dione; propane-1,3-diol CAS Name: 2,2-dimethylpropane-1,3-diol; hexanedioic acid; isobenzofuran-1,3-dione; propane-1,3-diol IUPAC Name: 2-benzofuran-1,3-dione; 2,2-dimethylpropane-1,3-diol; hexanedioic acid; propane-1,3-diol Traditional Name: adipic acid; 2,2-dimethylpropane-1,3-diol; phthalic anhydride; propane-1,3-diol Formula: C22H34O11 MolecularWeight: 474.49876

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CO)CO.C1=CC=C2C(=C1)C(=O)OC2=O.C(CCC(=O)O)CC(=O)O.C(CO)CO

Isomeric SMILES

CC(C)(CO)CO.C1=CC=C2C(=C1)C(=O)OC2=O.C(CCC(=O)O)CC(=O)O.C(CO)CO

InChI

InChI=1S/C8H4O3.C6H10O4.C5H12O2.C3H8O2/c9-7-5-3-1-2-4-6(5)8(10)11-7;7-5(8)3-1-2-4-6(9)10;1-5(2,3-6)4-7;4-2-1-3-5/h1-4H;1-4H2,(H,7,8)(H,9,10);6-7H,3-4H2,1-2H3;4-5H,1-3H2