Geometry & MOs

Info

ID:	444742
PubChem CID:	135263408
Reduced:	SN2O3C18H20 (1)
Stoich.:	AB2C3D18E20 (1)
Weight, g/mol:	314.22458
ΔH_f, kcal/mol:	-30.06
Dipole, Da:	5.58
IP(EA), eV:	-8.76(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E,4Z)-4-benzylidene-2,5,7,7-tetramethyloct-2-enoate

Drug info:

PubChemData

Smile

CCCOC1=CC=C(C=C1)OC2=NC=C(S2)C#C[C@H](C)NC(=O)C

DOS

IR

Vibrations