[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate

C16H23F7O5 — CID 163606135

IUPAC[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate
SMILESCCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C(C)(C)CC)C(F)(F)F
InChIInChI=1S/C16H23F7O5/c1-6-12(3,4)10(24)28-15(16(21,22)23,11(25)26-7-2)27-9-8-14(19,20)13(5,17)18/h6-9H2,1-5H3
InChIKeyQXIFJGMMLGWXPX-UHFFFAOYSA-N
MW428.34 g/mol
LogP4.48
Rot. Bonds10

About [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate

[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate (PubChem CID 163606135) has the molecular formula C16H23F7O5 and a molecular weight of 428.34 g/mol. Its IUPAC name is [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate
PubChem CID163606135
Molecular FormulaC16H23F7O5
Molecular Weight428.34 g/mol
Exact Mass428.14
IUPAC Name[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate
SMILESCCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C(C)(C)CC)C(F)(F)F
InChIInChI=1S/C16H23F7O5/c1-6-12(3,4)10(24)28-15(16(21,22)23,11(25)26-7-2)27-9-8-14(19,20)13(5,17)18/h6-9H2,1-5H3
InChIKeyQXIFJGMMLGWXPX-UHFFFAOYSA-N
XLogP4.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate (CID 163606135) is [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate is CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C(C)(C)CC)C(F)(F)F.
What is the InChIKey of [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is QXIFJGMMLGWXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F7O5/c1-6-12(3,4)10(24)28-15(16(21,22)23,11(25)26-7-2)27-9-8-14(19,20)13(5,17)18/h6-9H2,1-5H3.
What are the key properties of [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate?
[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 428.34 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 163606135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).