Geometry & MOs

Info

ID:	426159
PubChem CID:	135141578
Reduced:	ON3C12H19 (1)
Stoich.:	AB3C12D19 (1)
Weight, g/mol:	558.334525
ΔH_f, kcal/mol:	-17.91
Dipole, Da:	1.33
IP(EA), eV:	-7.84(0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-(4-methylphenyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate

Drug info:

PubChemData

Smile

CNC1=C(C=C(C=C1)C2COCCN2C)N

DOS

IR

Vibrations