Geometry & MOs

Info

ID:	43015
PubChem CID:	10317774
Reduced:	O5C22H38 (1)
Stoich.:	A5B22C38 (1)
Weight, g/mol:	382.254166
ΔH_f, kcal/mol:	-272.65
Dipole, Da:	3.38
IP(EA), eV:	-9.99(0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3R,7R)-3,7,11-trimethyldodecyl] 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1[C@H]2C[C@@H](C[C@H]2C[C@H]1O)CCOCC(=O)O)O

DOS

IR

Vibrations