Geometry & MOs

Info

ID:	405168
PubChem CID:	135072852
Reduced:	O6C19H24 (1)
Stoich.:	A6B19C24 (1)
Weight, g/mol:	184.088815
ΔH_f, kcal/mol:	-203.96
Dipole, Da:	2.83
IP(EA), eV:	-9.08(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-(4-methylphenyl)hex-4-en-1-yn-3-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2OC[C@@H]([C@@H](O2)CC=C)OC(=O)OCCC=C

DOS

IR

Vibrations