ethyl 3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propanoate

C11H15F3O3 — CID 71247740

IUPACethyl 3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propanoate
SMILESCCOC(=O)CC(=O)C1(C(F)(F)F)CCCC1
InChIInChI=1S/C11H15F3O3/c1-2-17-9(16)7-8(15)10(11(12,13)14)5-3-4-6-10/h2-7H2,1H3
InChIKeyITLOUUNAFSYORQ-UHFFFAOYSA-N
MW252.23 g/mol
LogP2.63
Rot. Bonds4

About ethyl 3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propanoate

ethyl 3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propanoate (PubChem CID 71247740) has the molecular formula C11H15F3O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is ethyl 3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propanoate
PubChem CID71247740
Molecular FormulaC11H15F3O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Nameethyl 3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propanoate
SMILESCCOC(=O)CC(=O)C1(C(F)(F)F)CCCC1
InChIInChI=1S/C11H15F3O3/c1-2-17-9(16)7-8(15)10(11(12,13)14)5-3-4-6-10/h2-7H2,1H3
InChIKeyITLOUUNAFSYORQ-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propanoate?
The IUPAC name of ethyl 3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propanoate (CID 71247740) is ethyl 3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propanoate is CCOC(=O)CC(=O)C1(C(F)(F)F)CCCC1.
What is the InChIKey of ethyl 3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propanoate?
The InChIKey is ITLOUUNAFSYORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O3/c1-2-17-9(16)7-8(15)10(11(12,13)14)5-3-4-6-10/h2-7H2,1H3.
What are the key properties of ethyl 3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propanoate?
ethyl 3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propanoate has a molecular weight of 252.23 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propanoate is sourced from PubChem (CID 71247740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).