3-methyl-4-oxo-4-(2,3,3-trifluoropropoxy)butanoic acid

C8H11F3O4 — CID 87964538

IUPAC3-methyl-4-oxo-4-(2,3,3-trifluoropropoxy)butanoic acid
SMILESCC(CC(=O)O)C(=O)OCC(F)C(F)F
InChIInChI=1S/C8H11F3O4/c1-4(2-6(12)13)8(14)15-3-5(9)7(10)11/h4-5,7H,2-3H2,1H3,(H,12,13)
InChIKeyOTJBKPITMFVNMA-UHFFFAOYSA-N
MW228.17 g/mol
LogP1.24
Rot. Bonds6

About 3-methyl-4-oxo-4-(2,3,3-trifluoropropoxy)butanoic acid

3-methyl-4-oxo-4-(2,3,3-trifluoropropoxy)butanoic acid (PubChem CID 87964538) has the molecular formula C8H11F3O4 and a molecular weight of 228.17 g/mol. Its IUPAC name is 3-methyl-4-oxo-4-(2,3,3-trifluoropropoxy)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-4-(2,3,3-trifluoropropoxy)butanoic acid
PubChem CID87964538
Molecular FormulaC8H11F3O4
Molecular Weight228.17 g/mol
Exact Mass228.06
IUPAC Name3-methyl-4-oxo-4-(2,3,3-trifluoropropoxy)butanoic acid
SMILESCC(CC(=O)O)C(=O)OCC(F)C(F)F
InChIInChI=1S/C8H11F3O4/c1-4(2-6(12)13)8(14)15-3-5(9)7(10)11/h4-5,7H,2-3H2,1H3,(H,12,13)
InChIKeyOTJBKPITMFVNMA-UHFFFAOYSA-N
XLogP1.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
3-ethoxybutanoic acid
CID 20508399
2-methylbutanedioic acid;nitric acid;yttrium
CID 58165002
(2S)-4-fluoro-2-methylbutanoic acid
CID 89258003
(2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid
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2-(aminomethoxy)butanedioic acid
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CID 14251275

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-4-(2,3,3-trifluoropropoxy)butanoic acid?
The IUPAC name of 3-methyl-4-oxo-4-(2,3,3-trifluoropropoxy)butanoic acid (CID 87964538) is 3-methyl-4-oxo-4-(2,3,3-trifluoropropoxy)butanoic acid.
What is the SMILES notation for 3-methyl-4-oxo-4-(2,3,3-trifluoropropoxy)butanoic acid?
The canonical SMILES for 3-methyl-4-oxo-4-(2,3,3-trifluoropropoxy)butanoic acid is CC(CC(=O)O)C(=O)OCC(F)C(F)F.
What is the InChIKey of 3-methyl-4-oxo-4-(2,3,3-trifluoropropoxy)butanoic acid?
The InChIKey is OTJBKPITMFVNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O4/c1-4(2-6(12)13)8(14)15-3-5(9)7(10)11/h4-5,7H,2-3H2,1H3,(H,12,13).
What are the key properties of 3-methyl-4-oxo-4-(2,3,3-trifluoropropoxy)butanoic acid?
3-methyl-4-oxo-4-(2,3,3-trifluoropropoxy)butanoic acid has a molecular weight of 228.17 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-4-(2,3,3-trifluoropropoxy)butanoic acid is sourced from PubChem (CID 87964538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).