(1,1,5,5-tetrafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate

C11H18F4O3 — CID 126549876

IUPAC(1,1,5,5-tetrafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC(CC(C)(O)C(F)F)C(F)F
InChIInChI=1S/C11H18F4O3/c1-4-6(2)9(16)18-7(8(12)13)5-11(3,17)10(14)15/h6-8,10,17H,4-5H2,1-3H3
InChIKeyCPMLWQPQCIJSCK-UHFFFAOYSA-N
MW274.25 g/mol
LogP2.62
Rot. Bonds7

About (1,1,5,5-tetrafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate

(1,1,5,5-tetrafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate (PubChem CID 126549876) has the molecular formula C11H18F4O3 and a molecular weight of 274.25 g/mol. Its IUPAC name is (1,1,5,5-tetrafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(1,1,5,5-tetrafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate
PubChem CID126549876
Molecular FormulaC11H18F4O3
Molecular Weight274.25 g/mol
Exact Mass274.12
IUPAC Name(1,1,5,5-tetrafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC(CC(C)(O)C(F)F)C(F)F
InChIInChI=1S/C11H18F4O3/c1-4-6(2)9(16)18-7(8(12)13)5-11(3,17)10(14)15/h6-8,10,17H,4-5H2,1-3H3
InChIKeyCPMLWQPQCIJSCK-UHFFFAOYSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1,1,5,5-tetrafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,1,5,5-tetrafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate?
The IUPAC name of (1,1,5,5-tetrafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate (CID 126549876) is (1,1,5,5-tetrafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate.
What is the SMILES notation for (1,1,5,5-tetrafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate?
The canonical SMILES for (1,1,5,5-tetrafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate is CCC(C)C(=O)OC(CC(C)(O)C(F)F)C(F)F.
What is the InChIKey of (1,1,5,5-tetrafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate?
The InChIKey is CPMLWQPQCIJSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F4O3/c1-4-6(2)9(16)18-7(8(12)13)5-11(3,17)10(14)15/h6-8,10,17H,4-5H2,1-3H3.
What are the key properties of (1,1,5,5-tetrafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate?
(1,1,5,5-tetrafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate has a molecular weight of 274.25 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,5,5-tetrafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate is sourced from PubChem (CID 126549876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).