4-methyl-2-(2,2,2-trifluoroacetyl)oxypentanoic acid

C8H11F3O4 — CID 91694714

IUPAC4-methyl-2-(2,2,2-trifluoroacetyl)oxypentanoic acid
SMILESCC(C)CC(OC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H11F3O4/c1-4(2)3-5(6(12)13)15-7(14)8(9,10)11/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyDZXQBBALFIMLBZ-UHFFFAOYSA-N
MW228.17 g/mol
LogP1.59
Rot. Bonds4

About 4-methyl-2-(2,2,2-trifluoroacetyl)oxypentanoic acid

4-methyl-2-(2,2,2-trifluoroacetyl)oxypentanoic acid (PubChem CID 91694714) has the molecular formula C8H11F3O4 and a molecular weight of 228.17 g/mol. Its IUPAC name is 4-methyl-2-(2,2,2-trifluoroacetyl)oxypentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(2,2,2-trifluoroacetyl)oxypentanoic acid
PubChem CID91694714
Molecular FormulaC8H11F3O4
Molecular Weight228.17 g/mol
Exact Mass228.06
IUPAC Name4-methyl-2-(2,2,2-trifluoroacetyl)oxypentanoic acid
SMILESCC(C)CC(OC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H11F3O4/c1-4(2)3-5(6(12)13)15-7(14)8(9,10)11/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyDZXQBBALFIMLBZ-UHFFFAOYSA-N
XLogP1.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2,2,2-trifluoroacetyl)oxypentanoic acid?
The IUPAC name of 4-methyl-2-(2,2,2-trifluoroacetyl)oxypentanoic acid (CID 91694714) is 4-methyl-2-(2,2,2-trifluoroacetyl)oxypentanoic acid.
What is the SMILES notation for 4-methyl-2-(2,2,2-trifluoroacetyl)oxypentanoic acid?
The canonical SMILES for 4-methyl-2-(2,2,2-trifluoroacetyl)oxypentanoic acid is CC(C)CC(OC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-methyl-2-(2,2,2-trifluoroacetyl)oxypentanoic acid?
The InChIKey is DZXQBBALFIMLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O4/c1-4(2)3-5(6(12)13)15-7(14)8(9,10)11/h4-5H,3H2,1-2H3,(H,12,13).
What are the key properties of 4-methyl-2-(2,2,2-trifluoroacetyl)oxypentanoic acid?
4-methyl-2-(2,2,2-trifluoroacetyl)oxypentanoic acid has a molecular weight of 228.17 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2,2,2-trifluoroacetyl)oxypentanoic acid is sourced from PubChem (CID 91694714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).