Geometry & MOs

Info

ID:	300523
PubChem CID:	121360402
Reduced:	ClN3O7C33H50 (1)
Stoich.:	AB3C7D33E50 (1)
Weight, g/mol:	256.167459
ΔH_f, kcal/mol:	-319.55
Dipole, Da:	4.86
IP(EA), eV:	-8.24(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl 2-acetyl-2-ethyl-5-oxohexanoate

Drug info:

PubChemData

Smile

CCCN(C[C@H](C(=O)N(C1CC1)[C@H](C)C2=CC3=C(C=C2)C(=CN3CCCOC)Cl)OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C

DOS

IR

Vibrations