Geometry & MOs

Info

ID:	172596
PubChem CID:	75528931
Reduced:	O13C38H58 (1)
Stoich.:	A13B38C58 (1)
Weight, g/mol:	196.073559
ΔH_f, kcal/mol:	-603.12
Dipole, Da:	2.52
IP(EA), eV:	-10.04(0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2-methyl-6-oxopyran-3-yl)butanoic acid

Drug info:

PubChemData

Smile

CC(=O)OC1C(CC2(C(C1(C)C)CCC3(C2CC=C4C3(CC(C56C4C(C(CC5)(OC6=O)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)O)O)C)C)C)O

DOS

IR

Vibrations