Geometry & MOs

Info

ID:	386867
PubChem CID:	134983188
Reduced:	O4C21H29 (1)
Stoich.:	A4B21C29 (1)
Weight, g/mol:	228.151415
ΔH_f, kcal/mol:	-149.73
Dipole, Da:	4.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.897533
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(1E,3Z)-octa-1,3-dienyl]phenyl]ethanone

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations