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

C16H26F4O5 — CID 158162791

IUPAC[1-ethoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(OCCC(F)(F)C(C)(F)F)OC(=O)C(C)(C)CC
InChIInChI=1S/C16H26F4O5/c1-7-13(3,4)11(21)25-14(5,12(22)23-8-2)24-10-9-16(19,20)15(6,17)18/h7-10H2,1-6H3
InChIKeyPJUGPQOKNUKJIQ-UHFFFAOYSA-N
MW374.37 g/mol
LogP3.94
Rot. Bonds10

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

[1-ethoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate (PubChem CID 158162791) has the molecular formula C16H26F4O5 and a molecular weight of 374.37 g/mol. Its IUPAC name is [1-ethoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-ethoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate
PubChem CID158162791
Molecular FormulaC16H26F4O5
Molecular Weight374.37 g/mol
Exact Mass374.17
IUPAC Name[1-ethoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(OCCC(F)(F)C(C)(F)F)OC(=O)C(C)(C)CC
InChIInChI=1S/C16H26F4O5/c1-7-13(3,4)11(21)25-14(5,12(22)23-8-2)24-10-9-16(19,20)15(6,17)18/h7-10H2,1-6H3
InChIKeyPJUGPQOKNUKJIQ-UHFFFAOYSA-N
XLogP3.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.94
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 [1-ethoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [1-ethoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate (CID 158162791) is [1-ethoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-ethoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-ethoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate is CCOC(=O)C(C)(OCCC(F)(F)C(C)(F)F)OC(=O)C(C)(C)CC.
What is the InChIKey of [1-ethoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is PJUGPQOKNUKJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F4O5/c1-7-13(3,4)11(21)25-14(5,12(22)23-8-2)24-10-9-16(19,20)15(6,17)18/h7-10H2,1-6H3.
What are the key properties of [1-ethoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate?
[1-ethoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 374.37 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 158162791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).