Geometry & MOs

Info

ID:	149088
PubChem CID:	53788759
Reduced:	SN2O4C29H42 (1)
Stoich.:	AB2C4D29E42 (1)
Weight, g/mol:	420.339216
ΔH_f, kcal/mol:	-214.54
Dipole, Da:	1.69
IP(EA), eV:	-9.28(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-butoxy-4-[4-[4-(4-butylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene

Drug info:

PubChemData

Smile

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)CC=C6[C@@]3(CCC(=O)C6)C

DOS

IR

Vibrations