[2,2-difluoro-1-oxo-1-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxypentan-3-yl] 2,2-dimethylbutanoate

C17H27F5O5 — CID 88573440

IUPAC[2,2-difluoro-1-oxo-1-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxypentan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(OC(=O)C(C)(C)CC)C(F)(F)C(=O)OC(C)CC(C)(O)C(F)(F)F
InChIInChI=1S/C17H27F5O5/c1-7-11(27-12(23)14(4,5)8-2)16(18,19)13(24)26-10(3)9-15(6,25)17(20,21)22/h10-11,25H,7-9H2,1-6H3
InChIKeySLNIGFKWDNGOED-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.01
Rot. Bonds9

About [2,2-difluoro-1-oxo-1-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxypentan-3-yl] 2,2-dimethylbutanoate

[2,2-difluoro-1-oxo-1-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxypentan-3-yl] 2,2-dimethylbutanoate (PubChem CID 88573440) has the molecular formula C17H27F5O5 and a molecular weight of 406.39 g/mol. Its IUPAC name is [2,2-difluoro-1-oxo-1-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxypentan-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2,2-difluoro-1-oxo-1-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxypentan-3-yl] 2,2-dimethylbutanoate
PubChem CID88573440
Molecular FormulaC17H27F5O5
Molecular Weight406.39 g/mol
Exact Mass406.18
IUPAC Name[2,2-difluoro-1-oxo-1-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxypentan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(OC(=O)C(C)(C)CC)C(F)(F)C(=O)OC(C)CC(C)(O)C(F)(F)F
InChIInChI=1S/C17H27F5O5/c1-7-11(27-12(23)14(4,5)8-2)16(18,19)13(24)26-10(3)9-15(6,25)17(20,21)22/h10-11,25H,7-9H2,1-6H3
InChIKeySLNIGFKWDNGOED-UHFFFAOYSA-N
XLogP4.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-1-oxo-1-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxypentan-3-yl] 2,2-dimethylbutanoate?
The IUPAC name of [2,2-difluoro-1-oxo-1-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxypentan-3-yl] 2,2-dimethylbutanoate (CID 88573440) is [2,2-difluoro-1-oxo-1-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxypentan-3-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2,2-difluoro-1-oxo-1-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxypentan-3-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [2,2-difluoro-1-oxo-1-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxypentan-3-yl] 2,2-dimethylbutanoate is CCC(OC(=O)C(C)(C)CC)C(F)(F)C(=O)OC(C)CC(C)(O)C(F)(F)F.
What is the InChIKey of [2,2-difluoro-1-oxo-1-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxypentan-3-yl] 2,2-dimethylbutanoate?
The InChIKey is SLNIGFKWDNGOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F5O5/c1-7-11(27-12(23)14(4,5)8-2)16(18,19)13(24)26-10(3)9-15(6,25)17(20,21)22/h10-11,25H,7-9H2,1-6H3.
What are the key properties of [2,2-difluoro-1-oxo-1-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxypentan-3-yl] 2,2-dimethylbutanoate?
[2,2-difluoro-1-oxo-1-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxypentan-3-yl] 2,2-dimethylbutanoate has a molecular weight of 406.39 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-1-oxo-1-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxypentan-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 88573440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).