Geometry & MOs

Info

ID:	43412
PubChem CID:	10321253
Reduced:	O5C27H40 (1)
Stoich.:	A5B27C40 (1)
Weight, g/mol:	444.269816
ΔH_f, kcal/mol:	-243.9
Dipole, Da:	9.94
IP(EA), eV:	-9.04(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate

Drug info:

PubChemData

Smile

CCC(C)C(=O)C1=C(C(=C(C(C1=O)(C)CC=C(C)C)O)C[C@@H]2C(CC[C@]2(C)O)C(=C)C)O

DOS

IR

Vibrations