3-ethyl-3-(1,1,1-trifluoropropan-2-yloxycarbonyl)pentanoic acid

C11H17F3O4 — CID 54020408

IUPAC3-ethyl-3-(1,1,1-trifluoropropan-2-yloxycarbonyl)pentanoic acid
SMILESCCC(CC)(CC(=O)O)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C11H17F3O4/c1-4-10(5-2,6-8(15)16)9(17)18-7(3)11(12,13)14/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyKYNMCEBDKLLEIR-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.76
Rot. Bonds6

About 3-ethyl-3-(1,1,1-trifluoropropan-2-yloxycarbonyl)pentanoic acid

3-ethyl-3-(1,1,1-trifluoropropan-2-yloxycarbonyl)pentanoic acid (PubChem CID 54020408) has the molecular formula C11H17F3O4 and a molecular weight of 270.25 g/mol. Its IUPAC name is 3-ethyl-3-(1,1,1-trifluoropropan-2-yloxycarbonyl)pentanoic acid.

Molecular Properties

Compound Name3-ethyl-3-(1,1,1-trifluoropropan-2-yloxycarbonyl)pentanoic acid
PubChem CID54020408
Molecular FormulaC11H17F3O4
Molecular Weight270.25 g/mol
Exact Mass270.11
IUPAC Name3-ethyl-3-(1,1,1-trifluoropropan-2-yloxycarbonyl)pentanoic acid
SMILESCCC(CC)(CC(=O)O)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C11H17F3O4/c1-4-10(5-2,6-8(15)16)9(17)18-7(3)11(12,13)14/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyKYNMCEBDKLLEIR-UHFFFAOYSA-N
XLogP2.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-(1,1,1-trifluoropropan-2-yloxycarbonyl)pentanoic acid?
The IUPAC name of 3-ethyl-3-(1,1,1-trifluoropropan-2-yloxycarbonyl)pentanoic acid (CID 54020408) is 3-ethyl-3-(1,1,1-trifluoropropan-2-yloxycarbonyl)pentanoic acid.
What is the SMILES notation for 3-ethyl-3-(1,1,1-trifluoropropan-2-yloxycarbonyl)pentanoic acid?
The canonical SMILES for 3-ethyl-3-(1,1,1-trifluoropropan-2-yloxycarbonyl)pentanoic acid is CCC(CC)(CC(=O)O)C(=O)OC(C)C(F)(F)F.
What is the InChIKey of 3-ethyl-3-(1,1,1-trifluoropropan-2-yloxycarbonyl)pentanoic acid?
The InChIKey is KYNMCEBDKLLEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O4/c1-4-10(5-2,6-8(15)16)9(17)18-7(3)11(12,13)14/h7H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 3-ethyl-3-(1,1,1-trifluoropropan-2-yloxycarbonyl)pentanoic acid?
3-ethyl-3-(1,1,1-trifluoropropan-2-yloxycarbonyl)pentanoic acid has a molecular weight of 270.25 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-(1,1,1-trifluoropropan-2-yloxycarbonyl)pentanoic acid is sourced from PubChem (CID 54020408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).