tert-butyl 3-oxidanylidene-1H-2-benzofuran-4-carboxylate; 2-methylhexanoate

Systemtic Name: tert-butyl 3-oxidanylidene-1H-2-benzofuran-4-carboxylate; 2-methylhexanoate Openeye Name: tert-butyl 3-oxo-1H-isobenzofuran-4-carboxylate; 2-methylhexanoate CAS Name: 2-methylhexanoate; 3-oxo-1H-isobenzofuran-4-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-oxo-1H-2-benzofuran-4-carboxylate; 2-methylhexanoate Traditional Name: 3-ketophthalan-4-carboxylic acid tert-butyl ester; 2-methylhexanoate Formula: C20H27O6- MolecularWeight: 363.42478

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C)C(=O)[O-].CC(C)(C)OC(=O)C1=C2C(=CC=C1)COC2=O

Isomeric SMILES

CCCCC(C)C(=O)[O-].CC(C)(C)OC(=O)C1=C2C(=CC=C1)COC2=O

InChI

InChI=1S/C13H14O4.C7H14O2/c1-13(2,3)17-11(14)9-6-4-5-8-7-16-12(15)10(8)9;1-3-4-5-6(2)7(8)9/h4-6H,7H2,1-3H3;6H,3-5H2,1-2H3,(H,8,9)/p-1