Geometry & MOs

Info

ID:	53234
PubChem CID:	14709837
Reduced:	NO6C32H43 (1)
Stoich.:	AB6C32D43 (1)
Weight, g/mol:	537.309038
ΔH_f, kcal/mol:	-226.85
Dipole, Da:	5.52
IP(EA), eV:	-9.39(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(R)-[(2S)-2-butoxypropanoyl]oxy-cyanomethyl]phenyl] 4-decoxybenzoate

Drug info:

PubChemData

Smile

CCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(C#N)OC(=O)C(C)OCCCC

DOS

IR

Vibrations