diethyl 2-(2,2,2-trifluoroacetyl)pentanedioate

C11H15F3O5 — CID 10636762

IUPACdiethyl 2-(2,2,2-trifluoroacetyl)pentanedioate
SMILESCCOC(=O)CCC(C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C11H15F3O5/c1-3-18-8(15)6-5-7(10(17)19-4-2)9(16)11(12,13)14/h7H,3-6H2,1-2H3
InChIKeyFVALCTDLDKQADD-UHFFFAOYSA-N
MW284.23 g/mol
LogP1.64
Rot. Bonds7

About diethyl 2-(2,2,2-trifluoroacetyl)pentanedioate

diethyl 2-(2,2,2-trifluoroacetyl)pentanedioate (PubChem CID 10636762) has the molecular formula C11H15F3O5 and a molecular weight of 284.23 g/mol. Its IUPAC name is diethyl 2-(2,2,2-trifluoroacetyl)pentanedioate.

Molecular Properties

Compound Namediethyl 2-(2,2,2-trifluoroacetyl)pentanedioate
PubChem CID10636762
Molecular FormulaC11H15F3O5
Molecular Weight284.23 g/mol
Exact Mass284.09
IUPAC Namediethyl 2-(2,2,2-trifluoroacetyl)pentanedioate
SMILESCCOC(=O)CCC(C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C11H15F3O5/c1-3-18-8(15)6-5-7(10(17)19-4-2)9(16)11(12,13)14/h7H,3-6H2,1-2H3
InChIKeyFVALCTDLDKQADD-UHFFFAOYSA-N
XLogP1.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 51.64
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 diethyl 2-(2,2,2-trifluoroacetyl)pentanedioate?
The IUPAC name of diethyl 2-(2,2,2-trifluoroacetyl)pentanedioate (CID 10636762) is diethyl 2-(2,2,2-trifluoroacetyl)pentanedioate.
What is the SMILES notation for diethyl 2-(2,2,2-trifluoroacetyl)pentanedioate?
The canonical SMILES for diethyl 2-(2,2,2-trifluoroacetyl)pentanedioate is CCOC(=O)CCC(C(=O)OCC)C(=O)C(F)(F)F.
What is the InChIKey of diethyl 2-(2,2,2-trifluoroacetyl)pentanedioate?
The InChIKey is FVALCTDLDKQADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O5/c1-3-18-8(15)6-5-7(10(17)19-4-2)9(16)11(12,13)14/h7H,3-6H2,1-2H3.
What are the key properties of diethyl 2-(2,2,2-trifluoroacetyl)pentanedioate?
diethyl 2-(2,2,2-trifluoroacetyl)pentanedioate has a molecular weight of 284.23 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,2,2-trifluoroacetyl)pentanedioate is sourced from PubChem (CID 10636762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).