hexane; 3-(2-oxidanylidenenonanoyl)phthalate

Systemtic Name: hexane; 3-(2-oxidanylidenenonanoyl)phthalate Openeye Name: hexane; 3-(2-oxononanoyl)phthalate CAS Name: 3-(1,2-dioxononyl)phthalate; hexane IUPAC Name: hexane; 3-(2-oxononanoyl)phthalate Traditional Name: 3-(2-ketononanoyl)phthalate; n-hexane Formula: C23H32O6-2 MolecularWeight: 404.49658

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC.CCCCCCCC(=O)C(=O)C1=C(C(=CC=C1)C(=O)[O-])C(=O)[O-]

Isomeric SMILES

CCCCCC.CCCCCCCC(=O)C(=O)C1=C(C(=CC=C1)C(=O)[O-])C(=O)[O-]

InChI

InChI=1S/C17H20O6.C6H14/c1-2-3-4-5-6-10-13(18)15(19)11-8-7-9-12(16(20)21)14(11)17(22)23;1-3-5-6-4-2/h7-9H,2-6,10H2,1H3,(H,20,21)(H,22,23);3-6H2,1-2H3/p-2