Geometry & MOs

Info

ID:	21721
PubChem CID:	589640
Reduced:	OC14H18 (1)
Stoich.:	AB14C18 (1)
Weight, g/mol:	202.135765
ΔH_f, kcal/mol:	55.49
Dipole, Da:	4.61
IP(EA), eV:	-9.01(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-ethynyl-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

Drug info:

PubChemData

Smile

CC1C2CC(CCC2(C=CC1=O)C)C#C

DOS

IR

Vibrations