2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate

C7H9F3O4 — CID 139223532

IUPAC2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate
SMILESCOCCOC(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O4/c1-13-2-3-14-6(12)4-5(11)7(8,9)10/h2-4H2,1H3
InChIKeyDNCLTPBNFBICSJ-UHFFFAOYSA-N
MW214.14 g/mol
LogP0.70
Rot. Bonds5

About 2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate

2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate (PubChem CID 139223532) has the molecular formula C7H9F3O4 and a molecular weight of 214.14 g/mol. Its IUPAC name is 2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate
PubChem CID139223532
Molecular FormulaC7H9F3O4
Molecular Weight214.14 g/mol
Exact Mass214.05
IUPAC Name2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate
SMILESCOCCOC(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O4/c1-13-2-3-14-6(12)4-5(11)7(8,9)10/h2-4H2,1H3
InChIKeyDNCLTPBNFBICSJ-UHFFFAOYSA-N
XLogP0.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 50.70
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

2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-oxobutanoate
CID 87788942
1,1,1-trifluoro-4-methoxybutan-2-one
CID 62962965
ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate
CID 88628841
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 91716907
(4,4,4-trifluoro-3-oxobutanoyl) 4,4,4-trifluoro-3-oxobutanoate
CID 87675460
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-aminopropanoate
CID 169082303
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 58409057
2-[2-(2-methoxyethoxy)ethoxy]ethyl 6-amino-4,4-dimethylhexanoate
CID 104562890
2-methoxyethyl 5-methoxypentanoate
CID 58454735
2-(2-methoxyethoxy)ethyl 2-(methylamino)acetate
CID 104563542
2-methoxyethyl 4-(methylamino)-4-oxobutanoate
CID 159443764
3-O-[2-[tert-butyl(dimethyl)silyl]oxyethyl] 1-O-(2-methoxyethyl) propanedioate
CID 59364516

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of 2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate (CID 139223532) is 2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for 2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate is COCCOC(=O)CC(=O)C(F)(F)F.
What is the InChIKey of 2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is DNCLTPBNFBICSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O4/c1-13-2-3-14-6(12)4-5(11)7(8,9)10/h2-4H2,1H3.
What are the key properties of 2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate?
2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 214.14 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 139223532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).