Geometry & MOs

Info

ID:	388837
PubChem CID:	134990344
Reduced:	BrFO6C25H32 (1)
Stoich.:	ABC6D25E32 (1)
Weight, g/mol:	392.329045
ΔH_f, kcal/mol:	-325.95
Dipole, Da:	5.56
IP(EA), eV:	-9.9(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,3,3-trimethyl-2-[(2E,4E)-6,8,8-triethoxy-3,7-dimethylocta-2,4-dienyl]cyclohexene

Drug info:

PubChemData

Smile

CC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)F)C)Br)OC(=O)C

DOS

IR

Vibrations