Geometry & MOs

Info

ID:	298254
PubChem CID:	117648143
Reduced:	PO7C22H33 (1)
Stoich.:	AB7C22D33 (1)
Weight, g/mol:	296.04119
ΔH_f, kcal/mol:	-388.89
Dipole, Da:	2.38
IP(EA), eV:	-9.79(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-bromo-3-methoxy-4,5-dimethylphenyl)-2-methylbut-3-en-1-one

Drug info:

PubChemData

Smile

CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COP(=O)(C)O)O)C)O

DOS

IR

Vibrations