(5,5,5-trifluoro-4-hydroxypentan-2-yl) 2,2-dimethylbutanoate

C11H19F3O3 — CID 59126267

IUPAC(5,5,5-trifluoro-4-hydroxypentan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)CC(O)C(F)(F)F
InChIInChI=1S/C11H19F3O3/c1-5-10(3,4)9(16)17-7(2)6-8(15)11(12,13)14/h7-8,15H,5-6H2,1-4H3
InChIKeyVSPVLQSVQCYQBW-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.67
Rot. Bonds5

About (5,5,5-trifluoro-4-hydroxypentan-2-yl) 2,2-dimethylbutanoate

(5,5,5-trifluoro-4-hydroxypentan-2-yl) 2,2-dimethylbutanoate (PubChem CID 59126267) has the molecular formula C11H19F3O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is (5,5,5-trifluoro-4-hydroxypentan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(5,5,5-trifluoro-4-hydroxypentan-2-yl) 2,2-dimethylbutanoate
PubChem CID59126267
Molecular FormulaC11H19F3O3
Molecular Weight256.26 g/mol
Exact Mass256.13
IUPAC Name(5,5,5-trifluoro-4-hydroxypentan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)CC(O)C(F)(F)F
InChIInChI=1S/C11H19F3O3/c1-5-10(3,4)9(16)17-7(2)6-8(15)11(12,13)14/h7-8,15H,5-6H2,1-4H3
InChIKeyVSPVLQSVQCYQBW-UHFFFAOYSA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate
CID 58984108
2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 123435278
1-[1-[1-[1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2,2-dimethylbutanoate
CID 118699213
[5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 118450092
(1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate
CID 159165579
[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate
CID 89179373
[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate
CID 88573939
[1,1-difluoro-1-[phosphanyl(bis-phosphanylidene)-λ6-sulfanyl]propan-2-yl] 2,2-dimethylbutanoate
CID 89272636
[3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 59611868
2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate
CID 91366091
(1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate
CID 20767513
1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
CID 59687798

Frequently Asked Questions

What is the IUPAC name of (5,5,5-trifluoro-4-hydroxypentan-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of (5,5,5-trifluoro-4-hydroxypentan-2-yl) 2,2-dimethylbutanoate (CID 59126267) is (5,5,5-trifluoro-4-hydroxypentan-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (5,5,5-trifluoro-4-hydroxypentan-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (5,5,5-trifluoro-4-hydroxypentan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)CC(O)C(F)(F)F.
What is the InChIKey of (5,5,5-trifluoro-4-hydroxypentan-2-yl) 2,2-dimethylbutanoate?
The InChIKey is VSPVLQSVQCYQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O3/c1-5-10(3,4)9(16)17-7(2)6-8(15)11(12,13)14/h7-8,15H,5-6H2,1-4H3.
What are the key properties of (5,5,5-trifluoro-4-hydroxypentan-2-yl) 2,2-dimethylbutanoate?
(5,5,5-trifluoro-4-hydroxypentan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 256.26 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,5-trifluoro-4-hydroxypentan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 59126267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).