Geometry & MOs

Info

ID:	53231
PubChem CID:	14709831
Reduced:	NO5C34H39 (1)
Stoich.:	AB5C34D39 (1)
Weight, g/mol:	493.282823
ΔH_f, kcal/mol:	-156.74
Dipole, Da:	9.83
IP(EA), eV:	-8.89(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(R)-cyano-[(2S)-2-methylbutanoyl]oxymethyl]phenyl] 4-decoxybenzoate

Drug info:

PubChemData

Smile

CCCCCC[C@@H](C)OC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)[C@H](C#N)OC(=O)CCCC

DOS

IR

Vibrations