Geometry & MOs

Info

ID:	22841
PubChem CID:	599062
Reduced:	NO5C17H21 (1)
Stoich.:	AB5C17D21 (1)
Weight, g/mol:	319.141973
ΔH_f, kcal/mol:	-180.28
Dipole, Da:	4.87
IP(EA), eV:	-9.28(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 4-cyano-4-(3-methoxyphenyl)heptanedioate

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)C(CCC(=O)OC)(CCC(=O)OC)C#N

DOS

IR

Vibrations