Molecule ID: 5284389

IUPAC Name: (2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate

Description: The molecule is an enoate ester obtained by formal condensation of the carboxy group of 3-methylacrylic acid with the phenolic hydroxy group of 2,4-dinitro-6-(octan-2-yl)phenol. It is a C-nitro compound and an enoate ester.

SMILES: C/C=C/C(=O)Oc1c(C(C)CCCCCC)cc([N+](=O)[O-])cc1[N+](=O)[O-]

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

InChI: InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: 6.0