Geometry & MOs

Info

ID:

215501

PubChem CID:

85084828

Reduced:

CuO10C56H72 (1)

Stoich.:

AB10C56D72 (1)

Weight, g/mol:

452.256274

ΔHf, kcal/mol:

-290.43

Dipole, Da:

4.72

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.940968

Charge, e:

 0

Chem-info

IUPAC name:

[4-(2-hydroxy-4-oxopent-2-en-3-yl)phenyl] 4-decoxybenzoate

Drug info:

PubChemData

Smile

CCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=C(C)O)C(=O)C.CCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=C(C)O)C(=O)C.[Cu]

DOS

IR

Vibrations