Geometry & MOs

Info

ID:	175813
PubChem CID:	75951774
Reduced:	BrO3C20H29 (1)
Stoich.:	AB3C20D29 (1)
Weight, g/mol:	410.14566
ΔH_f, kcal/mol:	-144.37
Dipole, Da:	2.49
IP(EA), eV:	-9.74(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-bromohexyl 2-(3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CC1CCC(CC2=C(C(=O)CC12)C)C(=C)C(=O)OCCCCCBr

DOS

IR

Vibrations