Geometry & MOs

Info

ID:	147782
PubChem CID:	53787440
Reduced:	ClO5C22H29 (1)
Stoich.:	AB5C22D29 (1)
Weight, g/mol:	490.453852
ΔH_f, kcal/mol:	-204.29
Dipole, Da:	4.65
IP(EA), eV:	-9.03(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

heptane;hex-3-ene;hex-3-yne;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)Cl)OCC(=O)OC(CCC(C)CC=CC(=O)OC)C(=C)C

DOS

IR

Vibrations