3-but-3-enoxy-4,4,4-trifluorobutanoic acid

C8H11F3O3 — CID 63074283

IUPAC3-but-3-enoxy-4,4,4-trifluorobutanoic acid
SMILESC=CCCOC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-2-3-4-14-6(5-7(12)13)8(9,10)11/h2,6H,1,3-5H2,(H,12,13)
InChIKeyWLZOKUVFUNQAST-UHFFFAOYSA-N
MW212.17 g/mol
LogP1.98
Rot. Bonds6

About 3-but-3-enoxy-4,4,4-trifluorobutanoic acid

3-but-3-enoxy-4,4,4-trifluorobutanoic acid (PubChem CID 63074283) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is 3-but-3-enoxy-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-but-3-enoxy-4,4,4-trifluorobutanoic acid
PubChem CID63074283
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Name3-but-3-enoxy-4,4,4-trifluorobutanoic acid
SMILESC=CCCOC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-2-3-4-14-6(5-7(12)13)8(9,10)11/h2,6H,1,3-5H2,(H,12,13)
InChIKeyWLZOKUVFUNQAST-UHFFFAOYSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enoxy-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-but-3-enoxy-4,4,4-trifluorobutanoic acid (CID 63074283) is 3-but-3-enoxy-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-but-3-enoxy-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-but-3-enoxy-4,4,4-trifluorobutanoic acid is C=CCCOC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-but-3-enoxy-4,4,4-trifluorobutanoic acid?
The InChIKey is WLZOKUVFUNQAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3/c1-2-3-4-14-6(5-7(12)13)8(9,10)11/h2,6H,1,3-5H2,(H,12,13).
What are the key properties of 3-but-3-enoxy-4,4,4-trifluorobutanoic acid?
3-but-3-enoxy-4,4,4-trifluorobutanoic acid has a molecular weight of 212.17 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enoxy-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 63074283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).