(2,2,5,5-tetramethyl-4-oxohexan-3-yl) 2,2,2-trifluoroacetate

C12H19F3O3 — CID 12614269

IUPAC(2,2,5,5-tetramethyl-4-oxohexan-3-yl) 2,2,2-trifluoroacetate
SMILESCC(C)(C)C(=O)C(OC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C12H19F3O3/c1-10(2,3)7(16)8(11(4,5)6)18-9(17)12(13,14)15/h8H,1-6H3
InChIKeyFBSVPJCYRXBWIO-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.12
Rot. Bonds2

About (2,2,5,5-tetramethyl-4-oxohexan-3-yl) 2,2,2-trifluoroacetate

(2,2,5,5-tetramethyl-4-oxohexan-3-yl) 2,2,2-trifluoroacetate (PubChem CID 12614269) has the molecular formula C12H19F3O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is (2,2,5,5-tetramethyl-4-oxohexan-3-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2,2,5,5-tetramethyl-4-oxohexan-3-yl) 2,2,2-trifluoroacetate
PubChem CID12614269
Molecular FormulaC12H19F3O3
Molecular Weight268.27 g/mol
Exact Mass268.13
IUPAC Name(2,2,5,5-tetramethyl-4-oxohexan-3-yl) 2,2,2-trifluoroacetate
SMILESCC(C)(C)C(=O)C(OC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C12H19F3O3/c1-10(2,3)7(16)8(11(4,5)6)18-9(17)12(13,14)15/h8H,1-6H3
InChIKeyFBSVPJCYRXBWIO-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,2,5,5-tetramethyl-4-oxohexan-3-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (2,2,5,5-tetramethyl-4-oxohexan-3-yl) 2,2,2-trifluoroacetate (CID 12614269) is (2,2,5,5-tetramethyl-4-oxohexan-3-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2,2,5,5-tetramethyl-4-oxohexan-3-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2,2,5,5-tetramethyl-4-oxohexan-3-yl) 2,2,2-trifluoroacetate is CC(C)(C)C(=O)C(OC(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of (2,2,5,5-tetramethyl-4-oxohexan-3-yl) 2,2,2-trifluoroacetate?
The InChIKey is FBSVPJCYRXBWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O3/c1-10(2,3)7(16)8(11(4,5)6)18-9(17)12(13,14)15/h8H,1-6H3.
What are the key properties of (2,2,5,5-tetramethyl-4-oxohexan-3-yl) 2,2,2-trifluoroacetate?
(2,2,5,5-tetramethyl-4-oxohexan-3-yl) 2,2,2-trifluoroacetate has a molecular weight of 268.27 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,5,5-tetramethyl-4-oxohexan-3-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 12614269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).