Geometry & MOs

Info

ID:

406853

PubChem CID:

135078797

Reduced:

N2O4C20H29 (1)

Stoich.:

A2B4C20D29 (1)

Weight, g/mol:

200.120115

ΔHf, kcal/mol:

-133.27

Dipole, Da:

7.44

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.758978

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-[(Z)-but-2-enoxy]prop-1-ynyl]-4-methylbenzene

Drug info:

PubChemData

Smile

CC(C)C(C(C)C)OC(=O)/C(=C(/CCCC1=CC=C(C=C1)OC)\O)/[N+]#N

DOS

IR

Vibrations