Geometry & MOs

Info

ID:	312243
PubChem CID:	126603816
Reduced:	F3O6C27H37 (1)
Stoich.:	A3B6C27D37 (1)
Weight, g/mol:	352.170831
ΔH_f, kcal/mol:	-421.22
Dipole, Da:	2.23
IP(EA), eV:	-9.61(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-O-(4-methylhex-5-yn-2-yl) 7-O-prop-2-ynylsulfanyl 3,5-dimethylheptanedioate

Drug info:

PubChemData

Smile

CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](COC2=CC=CC(=C2)C(F)(F)F)O)OC)O

DOS

IR

Vibrations