Geometry & MOs

Info

ID:	151446
PubChem CID:	53801303
Reduced:	ON2C9H18 (3)
Stoich.:	AB2C9D18 (3)
Weight, g/mol:	190.09938
ΔH_f, kcal/mol:	-189.93
Dipole, Da:	2.47
IP(EA), eV:	-9.17(0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(hydroxymethyl)-6-(3-methylbut-3-en-1-ynyl)cyclohex-2-en-1-one

Drug info:

PubChemData

Smile

CC(C)COC(C(C)C)NC1=NC(=NC(=N1)NC(C(C)C)OCC(C)C)NC(C(C)C)OCC(C)C

DOS

IR

Vibrations