2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane

C19H20F16O5 — CID 139989518

About 2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane

2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane (PubChem CID 139989518) has the molecular formula C19H20F16O5 and a molecular weight of 632.33 g/mol. Its IUPAC name is 2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane
• PubChem CID: 139989518
• Molecular Formula: C19H20F16O5
• Molecular Weight: 632.33 g/mol
• Exact Mass: 632.11
• IUPAC Name: 2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane
• SMILES: FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOCC(COCC1CO1)OCC1CO1
• InChI: InChI=1S/C19H20F16O5/c20-12(21)14(24,25)16(28,29)18(32,33)19(34,35)17(30,31)15(26,27)13(22,23)1-2-36-3-9(38-7-11-8-40-11)4-37-5-10-6-39-10/h9-12H,1-8H2
• InChIKey: PNOSMSDRXZTBRJ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 52.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.33
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane?

The IUPAC name of 2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane (CID 139989518) is 2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane.

What is the SMILES notation for 2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane?

The canonical SMILES for 2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane is FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOCC(COCC1CO1)OCC1CO1.

What is the InChIKey of 2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane?

The InChIKey is PNOSMSDRXZTBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F16O5/c20-12(21)14(24,25)16(28,29)18(32,33)19(34,35)17(30,31)15(26,27)13(22,23)1-2-36-3-9(38-7-11-8-40-11)4-37-5-10-6-39-10/h9-12H,1-8H2.

What are the key properties of 2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane?

2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane has a molecular weight of 632.33 g/mol, XLogP of 5.30, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane is sourced from PubChem (CID 139989518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).