Geometry & MOs

Info

ID:	338011
PubChem CID:	127258634
Reduced:	O9C21H28 (1)
Stoich.:	A9B21C28 (1)
Weight, g/mol:	422.19813
ΔH_f, kcal/mol:	-380.62
Dipole, Da:	4.24
IP(EA), eV:	-8.93(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

calcium;cyclohexanecarboxylate;hydron

Drug info:

PubChemData

Smile

CCCCOC(=O)[C@]1(C[C@H]([C@@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O)O)O

DOS

IR

Vibrations