2-azanyl-3-methyl-benzoate; (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

Systemtic Name: 2-azanyl-3-methyl-benzoate; (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one Openeye Name: 2-amino-3-methyl-benzoate; (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one CAS Name: 2-amino-3-methylbenzoate; (E)-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)-3-buten-2-one IUPAC Name: 2-amino-3-methylbenzoate; (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one Traditional Name: 2-amino-3-methyl-benzoate; (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one Formula: C21H28NO3- MolecularWeight: 342.45192

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CCCC(C1C=CC(=O)C)(C)C.CC1=CC=CC(=C1N)C(=O)[O-]

Isomeric SMILES

CC1=CCCC(C1/C=C/C(=O)C)(C)C.CC1=CC=CC(=C1N)C(=O)[O-]

InChI

InChI=1S/C13H20O.C8H9NO2/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;1-5-3-2-4-6(7(5)9)8(10)11/h6-8,12H,5,9H2,1-4H3;2-4H,9H2,1H3,(H,10,11)/p-1/b8-7+;