Geometry & MOs

Info

ID:	82505
PubChem CID:	49856112
Reduced:	BrNSiO7C43H60 (1)
Stoich.:	ABCD7E43F60 (1)
Weight, g/mol:	108.057515
ΔH_f, kcal/mol:	-260.68
Dipole, Da:	1.96
IP(EA), eV:	-7.54(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-4-methylhex-4-en-2-ynal

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C3C(=C(C=C2)O[Si](C(C)C)(C(C)C)C(C)C)C(=C4C(=C3OC)C=C(C(=C4OCOC)Br)C)OC)N(C)C)OCC5=CC=CC=C5

DOS

IR

Vibrations