2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid; (E)-octadec-9-enoic acid; phthalic acid

Systemtic Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid; (E)-octadec-9-enoic acid; phthalic acid Openeye Name: adipic acid; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; (E)-octadec-9-enoic acid; phthalic acid CAS Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid; (E)-9-octadecenoic acid; phthalic acid IUPAC Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid; (E)-octadec-9-enoic acid; phthalic acid Traditional Name: adipic acid; elaidic acid; 2-ethyl-2-methylol-propane-1,3-diol; phthalic acid Formula: C38H64O13 MolecularWeight: 728.90696

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H34O2.C8H6O4.C6H10O4.C6H14O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;9-7(10)5-3-1-2-4-6(5)8(11)12;7-5(8)3-1-2-4-6(9)10;1-2-6(3-7,4-8)5-9/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-4H,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3/b10-9+;;;