Geometry & MOs

Info

ID:

441995

PubChem CID:

135247577

Reduced:

O8C39H42 (1)

Stoich.:

A8B39C42 (1)

Weight, g/mol:

728.389989

ΔHf, kcal/mol:

-252.45

Dipole, Da:

2.29

IP(EA), eV:

 -8.88(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[2-ethyl-4-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]phenyl]-5-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate

Drug info:

PubChemData

Smile

CCCCCC1=C(C=CC(=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)OCOC(=O)C(=C)CO)C4=CC=C(C=C4)OCOC(C(=C)CO)O

DOS

IR

Vibrations