Geometry & MOs

Info

ID:	386942
PubChem CID:	134983445
Reduced:	O4C22H27 (1)
Stoich.:	A4B22C27 (1)
Weight, g/mol:	261.992844
ΔH_f, kcal/mol:	-103.4
Dipole, Da:	5.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.899753
Charge, e:	0

Chem-info

IUPAC name:

carbon monoxide;iron;(2E)-2-prop-2-enylidenecyclopentan-1-one

Drug info:

PubChemData

Smile

CCCCCC#C[C@@H]([C@H](C)C(=O)/C=C/[CH][C@@H](C1=CC=CC=C1)OC=O)O

DOS

IR

Vibrations