Geometry & MOs

Info

ID:	413168
PubChem CID:	135086113
Reduced:	O4C13H20 (1)
Stoich.:	A4B13C20 (1)
Weight, g/mol:	248.104859
ΔH_f, kcal/mol:	-189.74
Dipole, Da:	5.33
IP(EA), eV:	-10.34(0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-hydroxy-7-(4-methoxyphenoxy)hept-5-yn-2-one

Drug info:

PubChemData

Smile

C[C@@]1(CC[C@@H](C/C=C\[C@@H]2CC(=O)O[C@@H]2C1)O)O

DOS

IR

Vibrations