[2-[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate

C13H17F7O5 — CID 88981377

IUPAC[2-[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)OC(C)C(F)(F)C(O)(C(F)F)C(F)(F)F
InChIInChI=1S/C13H17F7O5/c1-4-6(2)9(22)24-5-8(21)25-7(3)12(16,17)11(23,10(14)15)13(18,19)20/h6-7,10,23H,4-5H2,1-3H3
InChIKeySCEJYENKWXXWJO-UHFFFAOYSA-N
MW386.26 g/mol
LogP2.70
Rot. Bonds8

About [2-[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate

[2-[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate (PubChem CID 88981377) has the molecular formula C13H17F7O5 and a molecular weight of 386.26 g/mol. Its IUPAC name is [2-[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate
PubChem CID88981377
Molecular FormulaC13H17F7O5
Molecular Weight386.26 g/mol
Exact Mass386.10
IUPAC Name[2-[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)OC(C)C(F)(F)C(O)(C(F)F)C(F)(F)F
InChIInChI=1S/C13H17F7O5/c1-4-6(2)9(22)24-5-8(21)25-7(3)12(16,17)11(23,10(14)15)13(18,19)20/h6-7,10,23H,4-5H2,1-3H3
InChIKeySCEJYENKWXXWJO-UHFFFAOYSA-N
XLogP2.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate?
The IUPAC name of [2-[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate (CID 88981377) is [2-[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate.
What is the SMILES notation for [2-[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate?
The canonical SMILES for [2-[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate is CCC(C)C(=O)OCC(=O)OC(C)C(F)(F)C(O)(C(F)F)C(F)(F)F.
What is the InChIKey of [2-[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate?
The InChIKey is SCEJYENKWXXWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F7O5/c1-4-6(2)9(22)24-5-8(21)25-7(3)12(16,17)11(23,10(14)15)13(18,19)20/h6-7,10,23H,4-5H2,1-3H3.
What are the key properties of [2-[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate?
[2-[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate has a molecular weight of 386.26 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate is sourced from PubChem (CID 88981377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).