1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-[2-methoxy-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propoxy]octane

C20H12F30O3 — CID 170096223

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-[2-methoxy-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propoxy]octane

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-[2-methoxy-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propoxy]octane (PubChem CID 170096223) has the molecular formula C20H12F30O3 and a molecular weight of 870.25 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-[2-methoxy-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propoxy]octane.

Molecular Properties

• Compound Name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-[2-methoxy-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propoxy]octane
• PubChem CID: 170096223
• Molecular Formula: C20H12F30O3
• Molecular Weight: 870.25 g/mol
• Exact Mass: 870.03
• IUPAC Name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-[2-methoxy-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propoxy]octane
• SMILES: COC(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C20H12F30O3/c1-51-6(2-52-4-7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)47)3-53-5-8(23,24)10(27,28)12(31,32)14(35,36)16(39,40)18(43,44)20(48,49)50/h6H,2-5H2,1H3
• InChIKey: MRNDWBIRLBAZIX-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.25
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-[2-methoxy-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propoxy]octane?

The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-[2-methoxy-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propoxy]octane (CID 170096223) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-[2-methoxy-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propoxy]octane.

What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-[2-methoxy-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propoxy]octane?

The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-[2-methoxy-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propoxy]octane is COC(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-[2-methoxy-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propoxy]octane?

The InChIKey is MRNDWBIRLBAZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F30O3/c1-51-6(2-52-4-7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)47)3-53-5-8(23,24)10(27,28)12(31,32)14(35,36)16(39,40)18(43,44)20(48,49)50/h6H,2-5H2,1H3.

What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-[2-methoxy-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propoxy]octane?

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-[2-methoxy-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propoxy]octane has a molecular weight of 870.25 g/mol, XLogP of 9.78, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-[2-methoxy-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propoxy]octane is sourced from PubChem (CID 170096223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).