Geometry & MOs

Info

ID:	435565
PubChem CID:	135191821
Reduced:	NC45H55 (2)
Stoich.:	AB45C55 (2)
Weight, g/mol:	228.172545
ΔH_f, kcal/mol:	11.27
Dipole, Da:	2.8
IP(EA), eV:	-7.48(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-propan-2-yloxyethoxymethyl)cyclohexane-1-carbaldehyde

Drug info:

Smile

CCCCCCCCC1(C2=C(C=CC(=C2)N(C3=CC=C(C=C3)C4=C(C=CC(=C4)C)CCCCCC)C5=C(C=C(C=C5C)C)C)C6=C1C=C(C=C6)N(C7=CC=C(C=C7)C8=C(C=CC(=C8)CCCCCC)C)C9=C(C=C(C=C9C)C)C)C1=CC(=CC(=C1)CCCCCC)C

DOS

IR

Vibrations