Molecule ID: 10234

IUPAC Name: (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate

Description: The molecule is an enoate ester obtained by formal condensation of the carboxy group of 3,3-dimethylacrylic acid with the phenolic hydroxy group of dinoseb. It is a C-nitro compound and an enoate ester. It derives from a dinoseb.

SMILES: CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C

SELFIES: [C][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C]

InChI: InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: 4.6