Geometry & MOs

Info

ID:	53618
PubChem CID:	14717178
Reduced:	Cl2N5O6C53H67 (1)
Stoich.:	A2B5C6D53E67 (1)
Weight, g/mol:	216.136159
ΔH_f, kcal/mol:	-205.53
Dipole, Da:	6.57
IP(EA), eV:	-9.55(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

hexyl (E)-4-hydroperoxypent-2-enoate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)NC2=C(C=CC(=C2)C(=O)OCCCCCCCCCCCC)Cl)N3C4=C(C=CC=C4N=N3)C5=CC=CC=C5

DOS

IR

Vibrations