Geometry & MOs

Info

ID:	295813
PubChem CID:	117544777
Reduced:	O4C13H16 (1)
Stoich.:	A4B13C16 (1)
Weight, g/mol:	248.104859
ΔH_f, kcal/mol:	-140.93
Dipole, Da:	7.3
IP(EA), eV:	-8.84(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pent-2-enoic acid

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)CC/C=C/C(=O)O)OC

DOS

IR

Vibrations