ethyl 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate

C10H13F3O4 — CID 106469679

IUPACethyl 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate
SMILESCCOC(=O)C1(CC(F)(F)F)COCCC1=O
InChIInChI=1S/C10H13F3O4/c1-2-17-8(15)9(5-10(11,12)13)6-16-4-3-7(9)14/h2-6H2,1H3
InChIKeySRXCCDFCOVKBRR-UHFFFAOYSA-N
MW254.20 g/mol
LogP1.48
Rot. Bonds3

About ethyl 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate

ethyl 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate (PubChem CID 106469679) has the molecular formula C10H13F3O4 and a molecular weight of 254.20 g/mol. Its IUPAC name is ethyl 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate
PubChem CID106469679
Molecular FormulaC10H13F3O4
Molecular Weight254.20 g/mol
Exact Mass254.08
IUPAC Nameethyl 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate
SMILESCCOC(=O)C1(CC(F)(F)F)COCCC1=O
InChIInChI=1S/C10H13F3O4/c1-2-17-8(15)9(5-10(11,12)13)6-16-4-3-7(9)14/h2-6H2,1H3
InChIKeySRXCCDFCOVKBRR-UHFFFAOYSA-N
XLogP1.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-methyl-4-oxooxane-3-carboxylate
CID 68819284
Diethyl 5-fluoro-5-methyloxane-3,3-dicarboxylate
CID 177851394
Diethyl 2-n-propyl-2-trifluoroacetylmalonate
CID 15021952
Ethyl 3-fluoro-4-oxooxane-3-carboxylate
CID 67884933
Ethyl 2-(2,2-difluoroacetyl)-5-ethoxypentanoate
CID 155022734
Ethyl 5-ethoxy-2-(2,2,2-trifluoroacetyl)pentanoate
CID 155141076
2,2-Difluoro-3-(5-methoxy-3,5-dioxopentanoyl)oxy-4,4-dimethylpentanoate
CID 172480838
Ethyl 2,2-difluoro-3-(oxan-3-yl)-3-oxopropanoate
CID 65333415
Methyl 3-ethyl-4-fluorooxane-3-carboxylate
CID 84771490
3-Ethyl-4,4-difluorooxane-3-carboxylic acid
CID 84773056
Methyl 4,4-difluoro-3-methyloxane-3-carboxylate
CID 84773057
Methyl 3-ethyl-4,4-difluorooxane-3-carboxylate
CID 84780085

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate?
The IUPAC name of ethyl 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate (CID 106469679) is ethyl 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate is CCOC(=O)C1(CC(F)(F)F)COCCC1=O.
What is the InChIKey of ethyl 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate?
The InChIKey is SRXCCDFCOVKBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O4/c1-2-17-8(15)9(5-10(11,12)13)6-16-4-3-7(9)14/h2-6H2,1H3.
What are the key properties of ethyl 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate?
ethyl 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate has a molecular weight of 254.20 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate is sourced from PubChem (CID 106469679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).