Geometry & MOs

Info

ID:	405058
PubChem CID:	135072374
Reduced:	Si3O8C52H96 (1)
Stoich.:	A3B8C52D96 (1)
Weight, g/mol:	178.135765
ΔH_f, kcal/mol:	-538.38
Dipole, Da:	2.31
IP(EA), eV:	-8.81(0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-5-(2-methylprop-2-enoxy)hept-1-en-6-yne

Drug info:

Smile

C[C@@H](C[C@H]1[C@@H](O1)C=C)CC(=C)/C=C(\C)/[C@@](C)(C[C@@H](CC(=O)[C@@H]([C@H]([C@H](C)C[C@H](C)OC(=O)/C(=C/CCC=C)/C)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C

DOS

IR

Vibrations