[2,2-dimethyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2,2-dimethylbutanoate

C15H22F6O5 — CID 89476515

IUPAC[2,2-dimethyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(C)(C)COC(=O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F6O5/c1-6-12(4,5)9(22)25-7-11(2,3)8-26-10(23)13(24,14(16,17)18)15(19,20)21/h24H,6-8H2,1-5H3
InChIKeyQHWHDVSJGTZIEP-UHFFFAOYSA-N
MW396.32 g/mol
LogP3.39
Rot. Bonds7

About [2,2-dimethyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2,2-dimethylbutanoate

[2,2-dimethyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2,2-dimethylbutanoate (PubChem CID 89476515) has the molecular formula C15H22F6O5 and a molecular weight of 396.32 g/mol. Its IUPAC name is [2,2-dimethyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2,2-dimethylbutanoate
PubChem CID89476515
Molecular FormulaC15H22F6O5
Molecular Weight396.32 g/mol
Exact Mass396.14
IUPAC Name[2,2-dimethyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(C)(C)COC(=O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F6O5/c1-6-12(4,5)9(22)25-7-11(2,3)8-26-10(23)13(24,14(16,17)18)15(19,20)21/h24H,6-8H2,1-5H3
InChIKeyQHWHDVSJGTZIEP-UHFFFAOYSA-N
XLogP3.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2,2-dimethylbutanoate?
The IUPAC name of [2,2-dimethyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2,2-dimethylbutanoate (CID 89476515) is [2,2-dimethyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2,2-dimethyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2,2-dimethyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(C)(C)COC(=O)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2,2-dimethyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2,2-dimethylbutanoate?
The InChIKey is QHWHDVSJGTZIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F6O5/c1-6-12(4,5)9(22)25-7-11(2,3)8-26-10(23)13(24,14(16,17)18)15(19,20)21/h24H,6-8H2,1-5H3.
What are the key properties of [2,2-dimethyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2,2-dimethylbutanoate?
[2,2-dimethyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2,2-dimethylbutanoate has a molecular weight of 396.32 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 89476515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).