4-(3,5,5-trimethylhexanoyl)-1H-pyrrole-2-carboxylic acid

Systemtic Name: 4-(3,5,5-trimethylhexanoyl)-1H-pyrrole-2-carboxylic acid Openeye Name: 4-(3,5,5-trimethylhexanoyl)-1H-pyrrole-2-carboxylic acid CAS Name: 4-(3,5,5-trimethyl-1-oxohexyl)-1H-pyrrole-2-carboxylic acid IUPAC Name: 4-(3,5,5-trimethylhexanoyl)-1H-pyrrole-2-carboxylic acid Traditional Name: 4-(3,5,5-trimethylhexanoyl)-1H-pyrrole-2-carboxylic acid Formula: C14H21NO3 MolecularWeight: 251.32144

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CC(=O)C1=CNC(=C1)C(=O)O)CC(C)(C)C

Isomeric SMILES

CC(CC(=O)C1=CNC(=C1)C(=O)O)CC(C)(C)C

InChI

InChI=1S/C14H21NO3/c1-9(7-14(2,3)4)5-12(16)10-6-11(13(17)18)15-8-10/h6,8-9,15H,5,7H2,1-4H3,(H,17,18)