Geometry & MOs

Info

ID:	144061
PubChem CID:	53306445
Reduced:	NO5C40H61 (1)
Stoich.:	AB5C40D61 (1)
Weight, g/mol:	301.97092
ΔH_f, kcal/mol:	-253.23
Dipole, Da:	5.28
IP(EA), eV:	-9.34(0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-5-bromo-4-chloro-5-(4-methoxyphenyl)pent-4-enal

Drug info:

PubChemData

Smile

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)COC(=O)C)OC(=O)C)C)C(=O)N(CC=C)CC=C

DOS

IR

Vibrations