[2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate

C13H14F10O5 — CID 58881444

IUPAC[2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)C(O)(C(F)F)C(F)(F)F
InChIInChI=1S/C13H14F10O5/c1-3-5(2)7(25)27-4-6(24)28-8(12(18,19)20)11(16,17)10(26,9(14)15)13(21,22)23/h5,8-9,26H,3-4H2,1-2H3
InChIKeyTYBADKMUPSFKQZ-UHFFFAOYSA-N
MW440.23 g/mol
LogP3.24
Rot. Bonds8

About [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate

[2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate (PubChem CID 58881444) has the molecular formula C13H14F10O5 and a molecular weight of 440.23 g/mol. Its IUPAC name is [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate
PubChem CID58881444
Molecular FormulaC13H14F10O5
Molecular Weight440.23 g/mol
Exact Mass440.07
IUPAC Name[2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)C(O)(C(F)F)C(F)(F)F
InChIInChI=1S/C13H14F10O5/c1-3-5(2)7(25)27-4-6(24)28-8(12(18,19)20)11(16,17)10(26,9(14)15)13(21,22)23/h5,8-9,26H,3-4H2,1-2H3
InChIKeyTYBADKMUPSFKQZ-UHFFFAOYSA-N
XLogP3.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.23
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate?
The IUPAC name of [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate (CID 58881444) is [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate.
What is the SMILES notation for [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate?
The canonical SMILES for [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate is CCC(C)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)C(O)(C(F)F)C(F)(F)F.
What is the InChIKey of [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate?
The InChIKey is TYBADKMUPSFKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F10O5/c1-3-5(2)7(25)27-4-6(24)28-8(12(18,19)20)11(16,17)10(26,9(14)15)13(21,22)23/h5,8-9,26H,3-4H2,1-2H3.
What are the key properties of [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate?
[2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate has a molecular weight of 440.23 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate is sourced from PubChem (CID 58881444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).