Geometry & MOs

Info

ID:

224990

PubChem CID:

85735361

Reduced:

O3H11C15 (1)

Stoich.:

A3B11C15 (1)

Weight, g/mol:

494.506281

ΔHf, kcal/mol:

-52.2

Dipole, Da:

2.86

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.500173

Charge, e:

 0

Chem-info

IUPAC name:

2-heptylnonyl 3-heptyldecanoate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC(=[O+]2)C3=C(C(=CC=C3)O)O

DOS

IR

Vibrations