ethyl 5,5,5-trifluoro-3-oxo-2-propylpentanoate

C10H15F3O3 — CID 83048891

IUPACethyl 5,5,5-trifluoro-3-oxo-2-propylpentanoate
SMILESCCCC(C(=O)CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H15F3O3/c1-3-5-7(9(15)16-4-2)8(14)6-10(11,12)13/h7H,3-6H2,1-2H3
InChIKeyKLMFGWFPBPDNQA-UHFFFAOYSA-N
MW240.22 g/mol
LogP2.49
Rot. Bonds6

About ethyl 5,5,5-trifluoro-3-oxo-2-propylpentanoate

ethyl 5,5,5-trifluoro-3-oxo-2-propylpentanoate (PubChem CID 83048891) has the molecular formula C10H15F3O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is ethyl 5,5,5-trifluoro-3-oxo-2-propylpentanoate.

Molecular Properties

Compound Nameethyl 5,5,5-trifluoro-3-oxo-2-propylpentanoate
PubChem CID83048891
Molecular FormulaC10H15F3O3
Molecular Weight240.22 g/mol
Exact Mass240.10
IUPAC Nameethyl 5,5,5-trifluoro-3-oxo-2-propylpentanoate
SMILESCCCC(C(=O)CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H15F3O3/c1-3-5-7(9(15)16-4-2)8(14)6-10(11,12)13/h7H,3-6H2,1-2H3
InChIKeyKLMFGWFPBPDNQA-UHFFFAOYSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.49
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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Related Compounds

1-O-ethyl 3-O-propyl 2-propylpropanedioate
CID 175366314
ethyl 2-ethylperoxycarbonylpentanoate
CID 174863667
ethyl (2R)-2-amino-5,5,5-trifluoropentanoate
CID 95378431
diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate
CID 87855396
1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate
CID 174943642
ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride
CID 154727174
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
ethyl 2-(2-aminoethyl)-4-(methylamino)-3-oxobutanoate;2,2,2-trifluoroacetic acid
CID 87410280
ethyl 2-ethyl-3-oxo-5-(2,2,2-trifluoroethoxy)pentanoate
CID 103150167
1,1,1-trifluoro-4,5-dimethylheptan-3-one
CID 123736414
ethyl 4,4,4-trifluoro-2-hydroxybutanoate
CID 19805842
ethane;ethyl 3-amino-2-hydroxyhexanoate
CID 143089421

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5,5-trifluoro-3-oxo-2-propylpentanoate?
The IUPAC name of ethyl 5,5,5-trifluoro-3-oxo-2-propylpentanoate (CID 83048891) is ethyl 5,5,5-trifluoro-3-oxo-2-propylpentanoate.
What is the SMILES notation for ethyl 5,5,5-trifluoro-3-oxo-2-propylpentanoate?
The canonical SMILES for ethyl 5,5,5-trifluoro-3-oxo-2-propylpentanoate is CCCC(C(=O)CC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 5,5,5-trifluoro-3-oxo-2-propylpentanoate?
The InChIKey is KLMFGWFPBPDNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O3/c1-3-5-7(9(15)16-4-2)8(14)6-10(11,12)13/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 5,5,5-trifluoro-3-oxo-2-propylpentanoate?
ethyl 5,5,5-trifluoro-3-oxo-2-propylpentanoate has a molecular weight of 240.22 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5,5-trifluoro-3-oxo-2-propylpentanoate is sourced from PubChem (CID 83048891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).