Geometry & MOs

Info

ID:	386808
PubChem CID:	134983000
Reduced:	FeO7C20H20 (1)
Stoich.:	AB7C20D20 (1)
Weight, g/mol:	288.136159
ΔH_f, kcal/mol:	-122.92
Dipole, Da:	4.04
IP(EA), eV:	-7.27(0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 2-[(1R,2Z)-4-methyl-1-phenylpenta-2,4-dienyl]propanedioate

Drug info:

PubChemData

Smile

CC(=C)/C=C\[C@@H](C1=CC=CC=C1)C(C(=O)OC)C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]

DOS

IR

Vibrations