Geometry & MOs

Info

ID:	380724
PubChem CID:	134971252
Reduced:	NO8C23H35 (1)
Stoich.:	AB8C23D35 (1)
Weight, g/mol:	344.184373
ΔH_f, kcal/mol:	-386.02
Dipole, Da:	5.98
IP(EA), eV:	-9.87(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E)-7-(2-hexyl-1,3-dithiolan-2-yl)hept-4-enoate

Drug info:

PubChemData

Smile

CCCCCCC(=O)CC/C=C\C[C@@H]1C(C(C(=O)O1)(COC(=O)C)NC(=O)C)OC(=O)C

DOS

IR

Vibrations