benzene-1,3-dicarboxylic acid; [2-(hydroxymethyl)-2-methyl-3-oxidanyl-propyl] nonanoate

Systemtic Name: benzene-1,3-dicarboxylic acid; [2-(hydroxymethyl)-2-methyl-3-oxidanyl-propyl] nonanoate Openeye Name: [3-hydroxy-2-(hydroxymethyl)-2-methyl-propyl] nonanoate; isophthalic acid CAS Name: benzene-1,3-dicarboxylic acid; nonanoic acid [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] ester IUPAC Name: benzene-1,3-dicarboxylic acid; [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] nonanoate Traditional Name: isophthalic acid; pelargonic acid (3-hydroxy-2-methyl-2-methylol-propyl) ester Formula: C22H34O8 MolecularWeight: 426.50056

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H28O4.C8H6O4/c1-3-4-5-6-7-8-9-13(17)18-12-14(2,10-15)11-16;9-7(10)5-2-1-3-6(4-5)8(11)12/h15-16H,3-12H2,1-2H3;1-4H,(H,9,10)(H,11,12)