[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2-iodopropan-2-yl)-2,4,4-trimethylpentanoate

C15H24F3IO4 — CID 146323971

IUPAC[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2-iodopropan-2-yl)-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCC(=O)OCC(F)(F)F)C(C)(C)I
InChIInChI=1S/C15H24F3IO4/c1-12(2,3)8-14(6,13(4,5)19)11(21)22-7-10(20)23-9-15(16,17)18/h7-9H2,1-6H3
InChIKeyUHUTXJMUQOLZDT-UHFFFAOYSA-N
MW452.25 g/mol
LogP4.29
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2-iodopropan-2-yl)-2,4,4-trimethylpentanoate

[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2-iodopropan-2-yl)-2,4,4-trimethylpentanoate (PubChem CID 146323971) has the molecular formula C15H24F3IO4 and a molecular weight of 452.25 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2-iodopropan-2-yl)-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2-iodopropan-2-yl)-2,4,4-trimethylpentanoate
PubChem CID146323971
Molecular FormulaC15H24F3IO4
Molecular Weight452.25 g/mol
Exact Mass452.07
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2-iodopropan-2-yl)-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCC(=O)OCC(F)(F)F)C(C)(C)I
InChIInChI=1S/C15H24F3IO4/c1-12(2,3)8-14(6,13(4,5)19)11(21)22-7-10(20)23-9-15(16,17)18/h7-9H2,1-6H3
InChIKeyUHUTXJMUQOLZDT-UHFFFAOYSA-N
XLogP4.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.25
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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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-dimethylpentanoate
CID 126514204
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate
CID 167546988
2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 23594538
[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
2,2,2-trifluoroethyl 4-oxopentanoate
CID 11030771
CID 163589043
CID 163589043
bis(2,2,2-trifluoroethyl) decanedioate
CID 22271802
2,2-dimethylpropyl 2-methoxyacetate
CID 542358
[(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride
CID 110192843
2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate
CID 139362815

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2-iodopropan-2-yl)-2,4,4-trimethylpentanoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2-iodopropan-2-yl)-2,4,4-trimethylpentanoate (CID 146323971) is [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2-iodopropan-2-yl)-2,4,4-trimethylpentanoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2-iodopropan-2-yl)-2,4,4-trimethylpentanoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2-iodopropan-2-yl)-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OCC(=O)OCC(F)(F)F)C(C)(C)I.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2-iodopropan-2-yl)-2,4,4-trimethylpentanoate?
The InChIKey is UHUTXJMUQOLZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3IO4/c1-12(2,3)8-14(6,13(4,5)19)11(21)22-7-10(20)23-9-15(16,17)18/h7-9H2,1-6H3.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2-iodopropan-2-yl)-2,4,4-trimethylpentanoate?
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2-iodopropan-2-yl)-2,4,4-trimethylpentanoate has a molecular weight of 452.25 g/mol, XLogP of 4.29, 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-iodopropan-2-yl)-2,4,4-trimethylpentanoate is sourced from PubChem (CID 146323971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).