4,4,4-trifluoro-3-(2-propan-2-yloxyethoxy)butanoic acid

C9H15F3O4 — CID 63073610

IUPAC4,4,4-trifluoro-3-(2-propan-2-yloxyethoxy)butanoic acid
SMILESCC(C)OCCOC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C9H15F3O4/c1-6(2)15-3-4-16-7(5-8(13)14)9(10,11)12/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyFODKLMUKLXSYJP-UHFFFAOYSA-N
MW244.21 g/mol
LogP1.83
Rot. Bonds7

About 4,4,4-trifluoro-3-(2-propan-2-yloxyethoxy)butanoic acid

4,4,4-trifluoro-3-(2-propan-2-yloxyethoxy)butanoic acid (PubChem CID 63073610) has the molecular formula C9H15F3O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(2-propan-2-yloxyethoxy)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(2-propan-2-yloxyethoxy)butanoic acid
PubChem CID63073610
Molecular FormulaC9H15F3O4
Molecular Weight244.21 g/mol
Exact Mass244.09
IUPAC Name4,4,4-trifluoro-3-(2-propan-2-yloxyethoxy)butanoic acid
SMILESCC(C)OCCOC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C9H15F3O4/c1-6(2)15-3-4-16-7(5-8(13)14)9(10,11)12/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyFODKLMUKLXSYJP-UHFFFAOYSA-N
XLogP1.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(2-propan-2-yloxyethoxy)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(2-propan-2-yloxyethoxy)butanoic acid (CID 63073610) is 4,4,4-trifluoro-3-(2-propan-2-yloxyethoxy)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(2-propan-2-yloxyethoxy)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(2-propan-2-yloxyethoxy)butanoic acid is CC(C)OCCOC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(2-propan-2-yloxyethoxy)butanoic acid?
The InChIKey is FODKLMUKLXSYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O4/c1-6(2)15-3-4-16-7(5-8(13)14)9(10,11)12/h6-7H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 4,4,4-trifluoro-3-(2-propan-2-yloxyethoxy)butanoic acid?
4,4,4-trifluoro-3-(2-propan-2-yloxyethoxy)butanoic acid has a molecular weight of 244.21 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(2-propan-2-yloxyethoxy)butanoic acid is sourced from PubChem (CID 63073610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).