1-O-(oxiran-2-ylmethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate

C19H28F6O6 — CID 58151127

About 1-O-(oxiran-2-ylmethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate

1-O-(oxiran-2-ylmethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 58151127) has the molecular formula C19H28F6O6 and a molecular weight of 466.42 g/mol. Its IUPAC name is 1-O-(oxiran-2-ylmethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

• Compound Name: 1-O-(oxiran-2-ylmethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
• PubChem CID: 58151127
• Molecular Formula: C19H28F6O6
• Molecular Weight: 466.42 g/mol
• Exact Mass: 466.18
• IUPAC Name: 1-O-(oxiran-2-ylmethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
• SMILES: CCC(C)(CC(C)(C)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OCC1CO1
• InChI: InChI=1S/C19H28F6O6/c1-6-16(5,14(27)30-9-12-8-29-12)10-15(3,4)13(26)31-11(2)7-17(28,18(20,21)22)19(23,24)25/h11-12,28H,6-10H2,1-5H3
• InChIKey: DGGMFHHQURMAOH-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.42
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-(oxiran-2-ylmethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate?

The IUPAC name of 1-O-(oxiran-2-ylmethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate (CID 58151127) is 1-O-(oxiran-2-ylmethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate.

What is the SMILES notation for 1-O-(oxiran-2-ylmethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate?

The canonical SMILES for 1-O-(oxiran-2-ylmethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OCC1CO1.

What is the InChIKey of 1-O-(oxiran-2-ylmethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate?

The InChIKey is DGGMFHHQURMAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F6O6/c1-6-16(5,14(27)30-9-12-8-29-12)10-15(3,4)13(26)31-11(2)7-17(28,18(20,21)22)19(23,24)25/h11-12,28H,6-10H2,1-5H3.

What are the key properties of 1-O-(oxiran-2-ylmethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate?

1-O-(oxiran-2-ylmethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 466.42 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(oxiran-2-ylmethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 58151127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).