Geometry & MOs

Info

ID:	339245
PubChem CID:	127260624
Reduced:	ON2H32C36 (1)
Stoich.:	AB2C32D36 (1)
Weight, g/mol:	226.19328
ΔH_f, kcal/mol:	118.39
Dipole, Da:	3.39
IP(EA), eV:	-7.96(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,4R)-4-tert-butyl-2-[(2-methylpropan-2-yl)oxy]cyclohexan-1-one

Drug info:

PubChemData

Smile

C1C/C(=C\C=C\N(C2=CC=CC=C2)C3=CC=CC=C3)/C(=O)/C(=C/C=C/N(C4=CC=CC=C4)C5=CC=CC=C5)/C1

DOS

IR

Vibrations