Geometry & MOs

Info

ID:	412176
PubChem CID:	135085050
Reduced:	NO3C13H17 (1)
Stoich.:	AB3C13D17 (1)
Weight, g/mol:	196.125201
ΔH_f, kcal/mol:	-78.39
Dipole, Da:	1.63
IP(EA), eV:	-9.35(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3E)-4,6-dimethylhepta-3,5-dien-1-yn-3-yl]benzene

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C(=O)CCC(=O)N(C)OC

DOS

IR

Vibrations