Geometry & MOs

Info

ID:	159751
PubChem CID:	57288709
Reduced:	NO5C13H22 (1)
Stoich.:	AB5C13D22 (1)
Weight, g/mol:	450.298139
ΔH_f, kcal/mol:	-215.73
Dipole, Da:	5.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761673
Charge, e:	0

Chem-info

IUPAC name:

2-(4-nonylphenoxy)ethyl 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate

Drug info:

PubChemData

Smile

C[C@@H]1CCC[N+]1(CC(=O)C(=O)OC(C)(C)C)C(=O)O

DOS

IR

Vibrations