azepan-2-one; 2,2-bis(hydroxymethyl)propane-1,3-diol; phthalic acid

Systemtic Name: azepan-2-one; 2,2-bis(hydroxymethyl)propane-1,3-diol; phthalic acid Openeye Name: azepan-2-one; 2,2-bis(hydroxymethyl)propane-1,3-diol; phthalic acid CAS Name: 2-azepanone; 2,2-bis(hydroxymethyl)propane-1,3-diol; phthalic acid IUPAC Name: azepan-2-one; 2,2-bis(hydroxymethyl)propane-1,3-diol; phthalic acid Traditional Name: azepan-2-one; 2,2-dimethylolpropane-1,3-diol; phthalic acid Formula: C19H29NO9 MolecularWeight: 415.43486

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=O)NCC1.C1=CC=C(C(=C1)C(=O)O)C(=O)O.C(C(CO)(CO)CO)O

Isomeric SMILES

C1CCC(=O)NCC1.C1=CC=C(C(=C1)C(=O)O)C(=O)O.C(C(CO)(CO)CO)O

InChI

InChI=1S/C8H6O4.C6H11NO.C5H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12;8-6-4-2-1-3-5-7-6;6-1-5(2-7,3-8)4-9/h1-4H,(H,9,10)(H,11,12);1-5H2,(H,7,8);6-9H,1-4H2