Geometry & MOs

Info

ID:	12339
PubChem CID:	135397
Reduced:	OC10H11 (2)
Stoich.:	AB10C11 (2)
Weight, g/mol:	294.16198
ΔH_f, kcal/mol:	-18.67
Dipole, Da:	6.86
IP(EA), eV:	-9.31(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoic acid

Drug info:

PubChemData

Smile

CC1=C(C(CCC1)(C)C)C=CC#CC2=CC(=CC=C2)C(=O)O

DOS

IR

Vibrations