2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-oxobutanoate

C10H15F3O5 — CID 87788942

IUPAC2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-oxobutanoate
SMILESCCOCCOCCOC(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C10H15F3O5/c1-2-16-3-4-17-5-6-18-9(15)7-8(14)10(11,12)13/h2-7H2,1H3
InChIKeyPBNQBIZDQFIWSF-UHFFFAOYSA-N
MW272.22 g/mol
LogP1.10
Rot. Bonds9

About 2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-oxobutanoate

2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-oxobutanoate (PubChem CID 87788942) has the molecular formula C10H15F3O5 and a molecular weight of 272.22 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-oxobutanoate
PubChem CID87788942
Molecular FormulaC10H15F3O5
Molecular Weight272.22 g/mol
Exact Mass272.09
IUPAC Name2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-oxobutanoate
SMILESCCOCCOCCOC(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C10H15F3O5/c1-2-16-3-4-17-5-6-18-9(15)7-8(14)10(11,12)13/h2-7H2,1H3
InChIKeyPBNQBIZDQFIWSF-UHFFFAOYSA-N
XLogP1.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

bis[2-(2-ethoxyethoxy)ethyl] propanedioate
CID 164851647
2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate
CID 139223532
ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate
CID 88628841
2-(2-ethoxyethoxy)ethyl 2,2,2-trifluoroacetate
CID 10799452
2-ethoxyethyl 2,2,2-trifluoroacetate
CID 71672713
2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-hydroxybutanoate
CID 22481559
4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate
CID 88853370
2-ethoxyethyl 2-fluoroacetate
CID 88537895
2-ethoxyethyl 3-(tert-butylamino)propanoate
CID 61277005
2-[2-(2-ethoxyacetyl)oxyethoxy]ethyl 2-ethoxyacetate
CID 121008376
2-(2-ethoxyethoxy)ethyl 3-methylbutanoate
CID 91696182
2-ethoxyethyl 4-oxopentanoate
CID 22556205

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of 2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-oxobutanoate (CID 87788942) is 2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for 2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for 2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-oxobutanoate is CCOCCOCCOC(=O)CC(=O)C(F)(F)F.
What is the InChIKey of 2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is PBNQBIZDQFIWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O5/c1-2-16-3-4-17-5-6-18-9(15)7-8(14)10(11,12)13/h2-7H2,1H3.
What are the key properties of 2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-oxobutanoate?
2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 272.22 g/mol, XLogP of 1.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 87788942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).