Geometry & MOs

Info

ID:	177420
PubChem CID:	76183789
Reduced:	PO7C16H32 (1)
Stoich.:	AB7C16D32 (1)
Weight, g/mol:	242.188195
ΔH_f, kcal/mol:	-358.17
Dipole, Da:	4.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762476
Charge, e:	0

Chem-info

IUPAC name:

decyl 3-hydroxybut-2-enoate

Drug info:

PubChemData

Smile

CCCCCCCCCCOC(=O)C=C(C)O.COP(=O)([O-])OC

DOS

IR

Vibrations