Geometry & MOs

Info

ID:	311159
PubChem CID:	126589656
Reduced:	FNS2O4C30H32 (1)
Stoich.:	ABC2D4E30F32 (1)
Weight, g/mol:	210.198365
ΔH_f, kcal/mol:	-121.59
Dipole, Da:	4.33
IP(EA), eV:	-9.09(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-ethyl-2-methyl-1-(4-methylcyclohexyl)butan-1-one

Drug info:

PubChemData

Smile

CC1(CCC=C1C2=C(SN=C2COC3=CC=CC(=C3)C(CC(=O)O)SC4CC4)C5=C(C=CC(=C5)OC)F)C

DOS

IR

Vibrations