Geometry & MOs

Info

ID:	388456
PubChem CID:	134989207
Reduced:	O2C13H20 (1)
Stoich.:	A2B13C20 (1)
Weight, g/mol:	197.141579
ΔH_f, kcal/mol:	-68.25
Dipole, Da:	3.6
IP(EA), eV:	-10.07(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-cyano-2,4,4-trimethylhexanoate

Drug info:

PubChemData

Smile

CCCCCC/C=C/C#CC(=O)OCC

DOS

IR

Vibrations