2-(oxiran-2-ylmethoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-tetracosafluorotetradecoxy)propan-1-ol

C20H16F24O4 — CID 139989574

About 2-(oxiran-2-ylmethoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-tetracosafluorotetradecoxy)propan-1-ol

2-(oxiran-2-ylmethoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-tetracosafluorotetradecoxy)propan-1-ol (PubChem CID 139989574) has the molecular formula C20H16F24O4 and a molecular weight of 776.30 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-tetracosafluorotetradecoxy)propan-1-ol.

Molecular Properties

• Compound Name: 2-(oxiran-2-ylmethoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-tetracosafluorotetradecoxy)propan-1-ol
• PubChem CID: 139989574
• Molecular Formula: C20H16F24O4
• Molecular Weight: 776.30 g/mol
• Exact Mass: 776.07
• IUPAC Name: 2-(oxiran-2-ylmethoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-tetracosafluorotetradecoxy)propan-1-ol
• SMILES: OCC(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OCC1CO1
• InChI: InChI=1S/C20H16F24O4/c21-9(22)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)20(43,44)18(39,40)16(35,36)14(31,32)12(27,28)10(23,24)1-2-46-4-7(3-45)47-5-8-6-48-8/h7-9,45H,1-6H2
• InChIKey: VQIURBUJMNRODF-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.30
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(oxiran-2-ylmethoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-tetracosafluorotetradecoxy)propan-1-ol?

The IUPAC name of 2-(oxiran-2-ylmethoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-tetracosafluorotetradecoxy)propan-1-ol (CID 139989574) is 2-(oxiran-2-ylmethoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-tetracosafluorotetradecoxy)propan-1-ol.

What is the SMILES notation for 2-(oxiran-2-ylmethoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-tetracosafluorotetradecoxy)propan-1-ol?

The canonical SMILES for 2-(oxiran-2-ylmethoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-tetracosafluorotetradecoxy)propan-1-ol is OCC(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OCC1CO1.

What is the InChIKey of 2-(oxiran-2-ylmethoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-tetracosafluorotetradecoxy)propan-1-ol?

The InChIKey is VQIURBUJMNRODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F24O4/c21-9(22)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)20(43,44)18(39,40)16(35,36)14(31,32)12(27,28)10(23,24)1-2-46-4-7(3-45)47-5-8-6-48-8/h7-9,45H,1-6H2.

What are the key properties of 2-(oxiran-2-ylmethoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-tetracosafluorotetradecoxy)propan-1-ol?

2-(oxiran-2-ylmethoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-tetracosafluorotetradecoxy)propan-1-ol has a molecular weight of 776.30 g/mol, XLogP of 7.42, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(oxiran-2-ylmethoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-tetracosafluorotetradecoxy)propan-1-ol is sourced from PubChem (CID 139989574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).