Geometry & MOs

Info

ID:	151325
PubChem CID:	53801071
Reduced:	N3O5C33H43 (1)
Stoich.:	A3B5C33D43 (1)
Weight, g/mol:	210.125594
ΔH_f, kcal/mol:	-127.51
Dipole, Da:	3.49
IP(EA), eV:	-8.37(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2,6,6-trimethyl-4-oxocyclohexene-1-carboxylate

Drug info:

PubChemData

Smile

COCCOCOC1=C(C=C(C=C1)C=CC=CC(=O)NCCCCN2CCC(CC2)C3=CNC4=CC=CC=C43)OC

DOS

IR

Vibrations