Geometry & MOs

Info

ID:	226924
PubChem CID:	87558975
Reduced:	TiN2O4H22C26 (1)
Stoich.:	AB2C4D22E26 (1)
Weight, g/mol:	230.115424
ΔH_f, kcal/mol:	47.26
Dipole, Da:	9.07
IP(EA), eV:	-8.17(-3.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-butoxycarbonyl-3-hydroxyhex-5-enoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)OC(=N)OC2=CC=CC=C2.C1=CC=C(C=C1)OC(=N)OC2=CC=CC=C2.[Ti]

DOS

IR

Vibrations