[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate

C11H17F3O4 — CID 126514204

IUPAC[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OCC(=O)OCC(F)(F)F
InChIInChI=1S/C11H17F3O4/c1-4-5-10(2,3)9(16)17-6-8(15)18-7-11(12,13)14/h4-7H2,1-3H3
InChIKeyIDHCIZHSJLBMMD-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.46
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate

[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate (PubChem CID 126514204) has the molecular formula C11H17F3O4 and a molecular weight of 270.25 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate
PubChem CID126514204
Molecular FormulaC11H17F3O4
Molecular Weight270.25 g/mol
Exact Mass270.11
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OCC(=O)OCC(F)(F)F
InChIInChI=1S/C11H17F3O4/c1-4-5-10(2,3)9(16)17-6-8(15)18-7-11(12,13)14/h4-7H2,1-3H3
InChIKeyIDHCIZHSJLBMMD-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 129191468
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2-iodopropan-2-yl)-2,4,4-trimethylpentanoate
CID 146323971
2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate
CID 139362815
(4-hydroxy-2,2,4-trimethylpentyl) 2,2-dimethylpentanoate
CID 155394736
2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 23594538
[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 58004990
[2-oxo-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyl] 2,2-dimethylpentanoate
CID 159032301
[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate
CID 89163980
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 3,3-dimethyl-2-(2-methylpropyl)pentanoate
CID 90191133
hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
CID 91600817
2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)acetic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
CID 162116375
2,2,2-trifluoroethyl octanoate
CID 14590003

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate (CID 126514204) is [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate is CCCC(C)(C)C(=O)OCC(=O)OCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate?
The InChIKey is IDHCIZHSJLBMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O4/c1-4-5-10(2,3)9(16)17-6-8(15)18-7-11(12,13)14/h4-7H2,1-3H3.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate?
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate has a molecular weight of 270.25 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate is sourced from PubChem (CID 126514204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).