Geometry & MOs

Info

ID:	399200
PubChem CID:	135038630
Reduced:	C3H5 (5)
Stoich.:	A3B5 (5)
Weight, g/mol:	268.131074
ΔH_f, kcal/mol:	-29.27
Dipole, Da:	0.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755284
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[2,6-dioxo-1-(3-oxobutyl)cyclohexyl]propanoate

Drug info:

PubChemData

Smile

CC(C)[C@@H]1CC2(CC3(CC1C2C[CH+]3)C)C

DOS

IR

Vibrations