Geometry & MOs

Info

ID:

177418

PubChem CID:

76183787

Reduced:

PO7C13H24 (1)

Stoich.:

AB7C13D24 (1)

Weight, g/mol:

198.125594

ΔHf, kcal/mol:

-337.47

Dipole, Da:

4.54

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.772347

Charge, e:

 0

Chem-info

IUPAC name:

cyclohexylmethyl 3-hydroxybut-2-enoate

Drug info:

PubChemData

Smile

CC(=CC(=O)OCC1CCCCC1)O.COP(=O)([O-])OC

DOS

IR

Vibrations