(5-ethoxy-1,1,1-trifluoro-5-oxopentan-3-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C16H21F3O6 — CID 573048

About (5-ethoxy-1,1,1-trifluoro-5-oxopentan-3-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

(5-ethoxy-1,1,1-trifluoro-5-oxopentan-3-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 573048) has the molecular formula C16H21F3O6 and a molecular weight of 366.33 g/mol. Its IUPAC name is (5-ethoxy-1,1,1-trifluoro-5-oxopentan-3-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

• Compound Name: (5-ethoxy-1,1,1-trifluoro-5-oxopentan-3-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• PubChem CID: 573048
• Molecular Formula: C16H21F3O6
• Molecular Weight: 366.33 g/mol
• Exact Mass: 366.13
• IUPAC Name: (5-ethoxy-1,1,1-trifluoro-5-oxopentan-3-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• SMILES: CCOC(=O)CC(CC(F)(F)F)OC(=O)C12CCC(C(=O)O1)C2(C)C
• InChI: InChI=1S/C16H21F3O6/c1-4-23-11(20)7-9(8-16(17,18)19)24-13(22)15-6-5-10(12(21)25-15)14(15,2)3/h9-10H,4-8H2,1-3H3
• InChIKey: QHSRRYWBUQNPAT-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.33
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-1,1,1-trifluoro-5-oxopentan-3-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The IUPAC name of (5-ethoxy-1,1,1-trifluoro-5-oxopentan-3-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 573048) is (5-ethoxy-1,1,1-trifluoro-5-oxopentan-3-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

What is the SMILES notation for (5-ethoxy-1,1,1-trifluoro-5-oxopentan-3-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The canonical SMILES for (5-ethoxy-1,1,1-trifluoro-5-oxopentan-3-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CCOC(=O)CC(CC(F)(F)F)OC(=O)C12CCC(C(=O)O1)C2(C)C.

What is the InChIKey of (5-ethoxy-1,1,1-trifluoro-5-oxopentan-3-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The InChIKey is QHSRRYWBUQNPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O6/c1-4-23-11(20)7-9(8-16(17,18)19)24-13(22)15-6-5-10(12(21)25-15)14(15,2)3/h9-10H,4-8H2,1-3H3.

What are the key properties of (5-ethoxy-1,1,1-trifluoro-5-oxopentan-3-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

(5-ethoxy-1,1,1-trifluoro-5-oxopentan-3-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 366.33 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-ethoxy-1,1,1-trifluoro-5-oxopentan-3-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 573048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).