Geometry & MOs

Info

ID:	217147
PubChem CID:	85087326
Reduced:	FSO3C18H21 (1)
Stoich.:	ABC3D18E21 (1)
Weight, g/mol:	336.193674
ΔH_f, kcal/mol:	-177.38
Dipole, Da:	6.57
IP(EA), eV:	-9.98(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(4-acetyloxy-2,2,6-trimethylcyclohexylidene)-3-methyl-4-oxopent-2-enyl] acetate

Drug info:

PubChemData

Smile

CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)S(=O)(=O)F

DOS

IR

Vibrations