methyl 2-(cyclobutanecarbonyl)-5,5,5-trifluoro-4-oxopentanoate

C11H13F3O4 — CID 165483335

IUPACmethyl 2-(cyclobutanecarbonyl)-5,5,5-trifluoro-4-oxopentanoate
SMILESCOC(=O)C(CC(=O)C(F)(F)F)C(=O)C1CCC1
InChIInChI=1S/C11H13F3O4/c1-18-10(17)7(5-8(15)11(12,13)14)9(16)6-3-2-4-6/h6-7H,2-5H2,1H3
InChIKeyJKZMLESBCYOMBZ-UHFFFAOYSA-N
MW266.21 g/mol
LogP1.67
Rot. Bonds5

About methyl 2-(cyclobutanecarbonyl)-5,5,5-trifluoro-4-oxopentanoate

methyl 2-(cyclobutanecarbonyl)-5,5,5-trifluoro-4-oxopentanoate (PubChem CID 165483335) has the molecular formula C11H13F3O4 and a molecular weight of 266.21 g/mol. Its IUPAC name is methyl 2-(cyclobutanecarbonyl)-5,5,5-trifluoro-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-(cyclobutanecarbonyl)-5,5,5-trifluoro-4-oxopentanoate
PubChem CID165483335
Molecular FormulaC11H13F3O4
Molecular Weight266.21 g/mol
Exact Mass266.08
IUPAC Namemethyl 2-(cyclobutanecarbonyl)-5,5,5-trifluoro-4-oxopentanoate
SMILESCOC(=O)C(CC(=O)C(F)(F)F)C(=O)C1CCC1
InChIInChI=1S/C11H13F3O4/c1-18-10(17)7(5-8(15)11(12,13)14)9(16)6-3-2-4-6/h6-7H,2-5H2,1H3
InChIKeyJKZMLESBCYOMBZ-UHFFFAOYSA-N
XLogP1.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 51.67
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 2-(cyclopentanecarbonyl)-4-oxopentanoate
CID 165483331
methyl 2-(cyclopentanecarbonyl)-5-cyclopropyl-4-oxopentanoate
CID 165483333
methyl 5,5,5-trifluoro-4-oxo-2-propanoylpentanoate
CID 165483540
methyl 2-acetyl-4-cyclobutyl-4-oxobutanoate
CID 165483450
1-cyclobutyl-2-ethyl-4,4,4-trifluorobutane-1,3-dione
CID 165474183
methyl 3-cyclopentyl-2-fluoro-3-oxopropanoate
CID 105443001
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
1-cyclobutyl-2-methoxy-3,3-dimethylbutan-1-one
CID 116709506
ethyl 2-(cyclooctanecarbonyl)pentanoate
CID 83043739
2-(cyclopentylmethyl)-3-methoxy-3-oxopropanoic acid
CID 11672870
methyl 2-(2,2,2-trifluoroacetyl)pentanoate
CID 11042055
methyl 3-cyclobutyl-2-fluoropropanoate
CID 105431407

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclobutanecarbonyl)-5,5,5-trifluoro-4-oxopentanoate?
The IUPAC name of methyl 2-(cyclobutanecarbonyl)-5,5,5-trifluoro-4-oxopentanoate (CID 165483335) is methyl 2-(cyclobutanecarbonyl)-5,5,5-trifluoro-4-oxopentanoate.
What is the SMILES notation for methyl 2-(cyclobutanecarbonyl)-5,5,5-trifluoro-4-oxopentanoate?
The canonical SMILES for methyl 2-(cyclobutanecarbonyl)-5,5,5-trifluoro-4-oxopentanoate is COC(=O)C(CC(=O)C(F)(F)F)C(=O)C1CCC1.
What is the InChIKey of methyl 2-(cyclobutanecarbonyl)-5,5,5-trifluoro-4-oxopentanoate?
The InChIKey is JKZMLESBCYOMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O4/c1-18-10(17)7(5-8(15)11(12,13)14)9(16)6-3-2-4-6/h6-7H,2-5H2,1H3.
What are the key properties of methyl 2-(cyclobutanecarbonyl)-5,5,5-trifluoro-4-oxopentanoate?
methyl 2-(cyclobutanecarbonyl)-5,5,5-trifluoro-4-oxopentanoate has a molecular weight of 266.21 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclobutanecarbonyl)-5,5,5-trifluoro-4-oxopentanoate is sourced from PubChem (CID 165483335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).