[2-oxo-2-[2-[2-[2-[(2,2,2-trifluoroacetyl)oxymethoxymethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,2-trifluoroacetate

C14H18F6O10 — CID 59116378

IUPAC[2-oxo-2-[2-[2-[2-[(2,2,2-trifluoroacetyl)oxymethoxymethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,2-trifluoroacetate
SMILESO=C(COC(=O)C(F)(F)F)OCCOCCOCCOCOCOC(=O)C(F)(F)F
InChIInChI=1S/C14H18F6O10/c15-13(16,17)11(22)29-7-10(21)28-6-5-25-2-1-24-3-4-26-8-27-9-30-12(23)14(18,19)20/h1-9H2
InChIKeyVTIFZZAEJWRKEJ-UHFFFAOYSA-N
MW460.28 g/mol
LogP0.72
Rot. Bonds15

About [2-oxo-2-[2-[2-[2-[(2,2,2-trifluoroacetyl)oxymethoxymethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,2-trifluoroacetate

[2-oxo-2-[2-[2-[2-[(2,2,2-trifluoroacetyl)oxymethoxymethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,2-trifluoroacetate (PubChem CID 59116378) has the molecular formula C14H18F6O10 and a molecular weight of 460.28 g/mol. Its IUPAC name is [2-oxo-2-[2-[2-[2-[(2,2,2-trifluoroacetyl)oxymethoxymethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-oxo-2-[2-[2-[2-[(2,2,2-trifluoroacetyl)oxymethoxymethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,2-trifluoroacetate
PubChem CID59116378
Molecular FormulaC14H18F6O10
Molecular Weight460.28 g/mol
Exact Mass460.08
IUPAC Name[2-oxo-2-[2-[2-[2-[(2,2,2-trifluoroacetyl)oxymethoxymethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,2-trifluoroacetate
SMILESO=C(COC(=O)C(F)(F)F)OCCOCCOCCOCOCOC(=O)C(F)(F)F
InChIInChI=1S/C14H18F6O10/c15-13(16,17)11(22)29-7-10(21)28-6-5-25-2-1-24-3-4-26-8-27-9-30-12(23)14(18,19)20/h1-9H2
InChIKeyVTIFZZAEJWRKEJ-UHFFFAOYSA-N
XLogP0.72
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2,2-Diethoxyacetyl) 2,2,2-trifluoroacetate
CID 135086815
Methyl 2-(1-butoxyethoxy)-2,2-difluoroacetate
CID 18995450
Methyl 2,2-difluoro-2-[1-(1-methoxyethoxy)ethoxy]acetate
CID 19001141
Ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate
CID 59467367
Ethyl 2-[[[difluoro(trifluoromethoxy)methoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroacetate
CID 87392703
2,2,2-Trifluoroethyl 2,2-diethoxyacetate
CID 88085995
Ethyl 2-(ethoxymethoxy)-2,2-difluoroacetate
CID 88881294
Methyl 2-[2-[difluoro-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]methoxy]-2,2-difluoroethoxy]acetate
CID 153452952
3-Ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl 3,3,3-trifluoropropanoate
CID 157413462
3-Ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl propanoate
CID 159723517
3-Ethoxy-1,1,1-trifluoropropane;ethyl 2-(ethoxymethoxy)-2,2-difluoroacetate;ethyl propanoate
CID 160906553
Methyl 2-[[1,1-difluoro-2-(2-methoxy-2-oxoethoxy)ethoxy]-difluoromethoxy]-2,2-difluoroacetate
CID 163637111

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-[2-[2-[(2,2,2-trifluoroacetyl)oxymethoxymethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-oxo-2-[2-[2-[2-[(2,2,2-trifluoroacetyl)oxymethoxymethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,2-trifluoroacetate (CID 59116378) is [2-oxo-2-[2-[2-[2-[(2,2,2-trifluoroacetyl)oxymethoxymethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-oxo-2-[2-[2-[2-[(2,2,2-trifluoroacetyl)oxymethoxymethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-oxo-2-[2-[2-[2-[(2,2,2-trifluoroacetyl)oxymethoxymethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,2-trifluoroacetate is O=C(COC(=O)C(F)(F)F)OCCOCCOCCOCOCOC(=O)C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-[2-[2-[(2,2,2-trifluoroacetyl)oxymethoxymethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,2-trifluoroacetate?
The InChIKey is VTIFZZAEJWRKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O10/c15-13(16,17)11(22)29-7-10(21)28-6-5-25-2-1-24-3-4-26-8-27-9-30-12(23)14(18,19)20/h1-9H2.
What are the key properties of [2-oxo-2-[2-[2-[2-[(2,2,2-trifluoroacetyl)oxymethoxymethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,2-trifluoroacetate?
[2-oxo-2-[2-[2-[2-[(2,2,2-trifluoroacetyl)oxymethoxymethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 460.28 g/mol, XLogP of 0.72, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-[2-[2-[(2,2,2-trifluoroacetyl)oxymethoxymethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 59116378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).