ethyl 4-oxo-3-[2-(trifluoromethoxy)ethyl]oxane-3-carboxylate

C11H15F3O5 — CID 106469773

IUPACethyl 4-oxo-3-[2-(trifluoromethoxy)ethyl]oxane-3-carboxylate
SMILESCCOC(=O)C1(CCOC(F)(F)F)COCCC1=O
InChIInChI=1S/C11H15F3O5/c1-2-18-9(16)10(4-6-19-11(12,13)14)7-17-5-3-8(10)15/h2-7H2,1H3
InChIKeyBPXIDVFGMRPWCY-UHFFFAOYSA-N
MW284.23 g/mol
LogP1.45
Rot. Bonds5

About ethyl 4-oxo-3-[2-(trifluoromethoxy)ethyl]oxane-3-carboxylate

ethyl 4-oxo-3-[2-(trifluoromethoxy)ethyl]oxane-3-carboxylate (PubChem CID 106469773) has the molecular formula C11H15F3O5 and a molecular weight of 284.23 g/mol. Its IUPAC name is ethyl 4-oxo-3-[2-(trifluoromethoxy)ethyl]oxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-[2-(trifluoromethoxy)ethyl]oxane-3-carboxylate
PubChem CID106469773
Molecular FormulaC11H15F3O5
Molecular Weight284.23 g/mol
Exact Mass284.09
IUPAC Nameethyl 4-oxo-3-[2-(trifluoromethoxy)ethyl]oxane-3-carboxylate
SMILESCCOC(=O)C1(CCOC(F)(F)F)COCCC1=O
InChIInChI=1S/C11H15F3O5/c1-2-18-9(16)10(4-6-19-11(12,13)14)7-17-5-3-8(10)15/h2-7H2,1H3
InChIKeyBPXIDVFGMRPWCY-UHFFFAOYSA-N
XLogP1.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-[2-(trifluoromethoxy)ethyl]oxane-3-carboxylate?
The IUPAC name of ethyl 4-oxo-3-[2-(trifluoromethoxy)ethyl]oxane-3-carboxylate (CID 106469773) is ethyl 4-oxo-3-[2-(trifluoromethoxy)ethyl]oxane-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-[2-(trifluoromethoxy)ethyl]oxane-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-[2-(trifluoromethoxy)ethyl]oxane-3-carboxylate is CCOC(=O)C1(CCOC(F)(F)F)COCCC1=O.
What is the InChIKey of ethyl 4-oxo-3-[2-(trifluoromethoxy)ethyl]oxane-3-carboxylate?
The InChIKey is BPXIDVFGMRPWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O5/c1-2-18-9(16)10(4-6-19-11(12,13)14)7-17-5-3-8(10)15/h2-7H2,1H3.
What are the key properties of ethyl 4-oxo-3-[2-(trifluoromethoxy)ethyl]oxane-3-carboxylate?
ethyl 4-oxo-3-[2-(trifluoromethoxy)ethyl]oxane-3-carboxylate has a molecular weight of 284.23 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-[2-(trifluoromethoxy)ethyl]oxane-3-carboxylate is sourced from PubChem (CID 106469773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).