ethyl 5-ethoxy-2-(2,2,2-trifluoroacetyl)pentanoate

C11H17F3O4 — CID 155141076

IUPACethyl 5-ethoxy-2-(2,2,2-trifluoroacetyl)pentanoate
SMILESCCOCCCC(C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C11H17F3O4/c1-3-17-7-5-6-8(10(16)18-4-2)9(15)11(12,13)14/h8H,3-7H2,1-2H3
InChIKeyLHIZZPXDUJGCIM-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.11
Rot. Bonds8

About ethyl 5-ethoxy-2-(2,2,2-trifluoroacetyl)pentanoate

ethyl 5-ethoxy-2-(2,2,2-trifluoroacetyl)pentanoate (PubChem CID 155141076) has the molecular formula C11H17F3O4 and a molecular weight of 270.25 g/mol. Its IUPAC name is ethyl 5-ethoxy-2-(2,2,2-trifluoroacetyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-ethoxy-2-(2,2,2-trifluoroacetyl)pentanoate
PubChem CID155141076
Molecular FormulaC11H17F3O4
Molecular Weight270.25 g/mol
Exact Mass270.11
IUPAC Nameethyl 5-ethoxy-2-(2,2,2-trifluoroacetyl)pentanoate
SMILESCCOCCCC(C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C11H17F3O4/c1-3-17-7-5-6-8(10(16)18-4-2)9(15)11(12,13)14/h8H,3-7H2,1-2H3
InChIKeyLHIZZPXDUJGCIM-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxy-2-(2,2,2-trifluoroacetyl)pentanoate?
The IUPAC name of ethyl 5-ethoxy-2-(2,2,2-trifluoroacetyl)pentanoate (CID 155141076) is ethyl 5-ethoxy-2-(2,2,2-trifluoroacetyl)pentanoate.
What is the SMILES notation for ethyl 5-ethoxy-2-(2,2,2-trifluoroacetyl)pentanoate?
The canonical SMILES for ethyl 5-ethoxy-2-(2,2,2-trifluoroacetyl)pentanoate is CCOCCCC(C(=O)OCC)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 5-ethoxy-2-(2,2,2-trifluoroacetyl)pentanoate?
The InChIKey is LHIZZPXDUJGCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O4/c1-3-17-7-5-6-8(10(16)18-4-2)9(15)11(12,13)14/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 5-ethoxy-2-(2,2,2-trifluoroacetyl)pentanoate?
ethyl 5-ethoxy-2-(2,2,2-trifluoroacetyl)pentanoate has a molecular weight of 270.25 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxy-2-(2,2,2-trifluoroacetyl)pentanoate is sourced from PubChem (CID 155141076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).