2-benzofuran-1,3-dione; 2-ethylhexanoic acid; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid

Systemtic Name: 2-benzofuran-1,3-dione; 2-ethylhexanoic acid; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid Openeye Name: adipic acid; 2-ethylhexanoic acid; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; isobenzofuran-1,3-dione CAS Name: 2-ethylhexanoic acid; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid; isobenzofuran-1,3-dione IUPAC Name: 2-benzofuran-1,3-dione; 2-ethylhexanoic acid; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid Traditional Name: adipic acid; 2-ethylhexanoic acid; 2-ethyl-2-methylol-propane-1,3-diol; phthalic anhydride Formula: C28H44O12 MolecularWeight: 572.64176

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H4O3.C8H16O2.C6H10O4.C6H14O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-3-5-6-7(4-2)8(9)10;7-5(8)3-1-2-4-6(9)10;1-2-6(3-7,4-8)5-9/h1-4H;7H,3-6H2,1-2H3,(H,9,10);1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3