Geometry & MOs

Info

ID:

410962

PubChem CID:

135083766

Reduced:

SN2O4C7H13 (1)

Stoich.:

AB2C4D7E13 (1)

Weight, g/mol:

166.09938

ΔHf, kcal/mol:

-115.63

Dipole, Da:

7.0

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.894840

Charge, e:

 0

Chem-info

IUPAC name:

methyl (E)-3-methyloct-2-en-4-ynoate

Drug info:

PubChemData

Smile

CCO/C(=C(/CCS(=O)(=O)C)\[N+]#N)/O

DOS

IR

Vibrations