Geometry & MOs

Info

ID:	382878
PubChem CID:	134974282
Reduced:	O4C19H24 (1)
Stoich.:	A4B19C24 (1)
Weight, g/mol:	263.115758
ΔH_f, kcal/mol:	-159.54
Dipole, Da:	5.44
IP(EA), eV:	-9.37(0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (Z)-2-(2-nitrophenyl)hex-2-enoate

Drug info:

PubChemData

Smile

C1[C@H]2[C@H]([C@H]2[C@@H]([C@@H](CCCC3=CC=CC=C3)O)O)[C@@H]4[C@H]1OC(=O)C4

DOS

IR

Vibrations