ethyl 2-ethyl-3-oxo-5-(2,2,2-trifluoroethoxy)pentanoate

C11H17F3O4 — CID 103150167

IUPACethyl 2-ethyl-3-oxo-5-(2,2,2-trifluoroethoxy)pentanoate
SMILESCCOC(=O)C(CC)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H17F3O4/c1-3-8(10(16)18-4-2)9(15)5-6-17-7-11(12,13)14/h8H,3-7H2,1-2H3
InChIKeyUJBNOBFWTOGCHP-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.11
Rot. Bonds8

About ethyl 2-ethyl-3-oxo-5-(2,2,2-trifluoroethoxy)pentanoate

ethyl 2-ethyl-3-oxo-5-(2,2,2-trifluoroethoxy)pentanoate (PubChem CID 103150167) has the molecular formula C11H17F3O4 and a molecular weight of 270.25 g/mol. Its IUPAC name is ethyl 2-ethyl-3-oxo-5-(2,2,2-trifluoroethoxy)pentanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-3-oxo-5-(2,2,2-trifluoroethoxy)pentanoate
PubChem CID103150167
Molecular FormulaC11H17F3O4
Molecular Weight270.25 g/mol
Exact Mass270.11
IUPAC Nameethyl 2-ethyl-3-oxo-5-(2,2,2-trifluoroethoxy)pentanoate
SMILESCCOC(=O)C(CC)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H17F3O4/c1-3-8(10(16)18-4-2)9(15)5-6-17-7-11(12,13)14/h8H,3-7H2,1-2H3
InChIKeyUJBNOBFWTOGCHP-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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Related Compounds

ethyl 3-oxo-2-propan-2-yl-5-(2,2,2-trifluoroethoxy)pentanoate
CID 103150170
ethyl 2-ethyl-3-oxoheptanoate
CID 13421736
N-[(2R)-1-hydroxybutan-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103919727
1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate
CID 174943642
1-(2,2,2-trifluoroethoxy)nonan-3-one
CID 103146875
N-(1-aminopentan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103209514
ethyl 5,5,5-trifluoro-3-oxo-2-propylpentanoate
CID 83048891
1-(2,2,2-trifluoroethoxy)heptan-4-one
CID 61490504
N-(1-chloropropan-2-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212667
2-(2,2,2-trifluoroethoxy)ethyl 2-ethoxypropanoate
CID 88537702
2-(2,2,2-trifluoroethoxy)ethyl propanoate
CID 88537636
1-O-ethyl 3-O-(1,1,1-trifluoro-2-methylpropan-2-yl) 2-ethylpropanedioate
CID 57230566

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-3-oxo-5-(2,2,2-trifluoroethoxy)pentanoate?
The IUPAC name of ethyl 2-ethyl-3-oxo-5-(2,2,2-trifluoroethoxy)pentanoate (CID 103150167) is ethyl 2-ethyl-3-oxo-5-(2,2,2-trifluoroethoxy)pentanoate.
What is the SMILES notation for ethyl 2-ethyl-3-oxo-5-(2,2,2-trifluoroethoxy)pentanoate?
The canonical SMILES for ethyl 2-ethyl-3-oxo-5-(2,2,2-trifluoroethoxy)pentanoate is CCOC(=O)C(CC)C(=O)CCOCC(F)(F)F.
What is the InChIKey of ethyl 2-ethyl-3-oxo-5-(2,2,2-trifluoroethoxy)pentanoate?
The InChIKey is UJBNOBFWTOGCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O4/c1-3-8(10(16)18-4-2)9(15)5-6-17-7-11(12,13)14/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 2-ethyl-3-oxo-5-(2,2,2-trifluoroethoxy)pentanoate?
ethyl 2-ethyl-3-oxo-5-(2,2,2-trifluoroethoxy)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 2-ethyl-3-oxo-5-(2,2,2-trifluoroethoxy)pentanoate is sourced from PubChem (CID 103150167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).