Geometry & MOs

Info

ID:	174889
PubChem CID:	75826605
Reduced:	O6C27H35 (1)
Stoich.:	A6B27C35 (1)
Weight, g/mol:	251.091949
ΔH_f, kcal/mol:	-239.3
Dipole, Da:	5.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755210
Charge, e:	-1

Chem-info

IUPAC name:

3-(3-acetyl-2,6-dihydroxy-5-methylphenyl)-2-methylpropanoate

Drug info:

PubChemData

Smile

CC(=CCO)CCC1C(=C)C(C(C2C1(CCCC2(C)C(=O)[O-])C)OC(=O)C3=CC=CC=C3)O

DOS

IR

Vibrations