Geometry & MOs

Info

ID:

193771

PubChem CID:

78434623

Reduced:

O4C14H15 (1)

Stoich.:

A4B14C15 (1)

Weight, g/mol:

245.117769

ΔHf, kcal/mol:

-86.43

Dipole, Da:

5.13

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.779240

Charge, e:

 -1

Chem-info

IUPAC name:

4-oxo-6-(4-propan-2-ylphenyl)hex-5-enoate

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C=CC(=O)CCC(=O)[O-]

DOS

IR

Vibrations