Geometry & MOs

Info

ID:	48301
PubChem CID:	10538749
Reduced:	O3H12C16 (1)
Stoich.:	A3B12C16 (1)
Weight, g/mol:	252.129966
ΔH_f, kcal/mol:	-57.18
Dipole, Da:	7.1
IP(EA), eV:	-9.29(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(Z)-3-acetyloxy-2,4,4,4-tetradeuteriobut-2-enyl]phenyl] acetate

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)C2=CC(=O)OC3=CC=CC=C32

DOS

IR

Vibrations