Geometry & MOs

Info

ID:	386441
PubChem CID:	134981758
Reduced:	OC20H25 (1)
Stoich.:	AB20C25 (1)
Weight, g/mol:	315.147058
ΔH_f, kcal/mol:	-2.86
Dipole, Da:	1.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.917421
Charge, e:	0

Chem-info

IUPAC name:

ethyl (1R)-1,3,5-trimethyl-6-(4-nitrophenyl)cyclohexa-2,4-diene-1-carboxylate

Drug info:

PubChemData

Smile

CCCC1=CC(=C([CH]C(=C1)OC)C2=CC=CC=C2)CCC

DOS

IR

Vibrations