2-ethoxyethyl 4,4,4-trifluoro-3-hydroxybutanoate

C8H13F3O4 — CID 22481558

IUPAC2-ethoxyethyl 4,4,4-trifluoro-3-hydroxybutanoate
SMILESCCOCCOC(=O)CC(O)C(F)(F)F
InChIInChI=1S/C8H13F3O4/c1-2-14-3-4-15-7(13)5-6(12)8(9,10)11/h6,12H,2-5H2,1H3
InChIKeyUXBCQUBYPLRNGI-UHFFFAOYSA-N
MW230.18 g/mol
LogP0.88
Rot. Bonds6

About 2-ethoxyethyl 4,4,4-trifluoro-3-hydroxybutanoate

2-ethoxyethyl 4,4,4-trifluoro-3-hydroxybutanoate (PubChem CID 22481558) has the molecular formula C8H13F3O4 and a molecular weight of 230.18 g/mol. Its IUPAC name is 2-ethoxyethyl 4,4,4-trifluoro-3-hydroxybutanoate.

Molecular Properties

Compound Name2-ethoxyethyl 4,4,4-trifluoro-3-hydroxybutanoate
PubChem CID22481558
Molecular FormulaC8H13F3O4
Molecular Weight230.18 g/mol
Exact Mass230.08
IUPAC Name2-ethoxyethyl 4,4,4-trifluoro-3-hydroxybutanoate
SMILESCCOCCOC(=O)CC(O)C(F)(F)F
InChIInChI=1S/C8H13F3O4/c1-2-14-3-4-15-7(13)5-6(12)8(9,10)11/h6,12H,2-5H2,1H3
InChIKeyUXBCQUBYPLRNGI-UHFFFAOYSA-N
XLogP0.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-ethoxyethyl 4,4,4-trifluoro-3-hydroxybutanoate?
The IUPAC name of 2-ethoxyethyl 4,4,4-trifluoro-3-hydroxybutanoate (CID 22481558) is 2-ethoxyethyl 4,4,4-trifluoro-3-hydroxybutanoate.
What is the SMILES notation for 2-ethoxyethyl 4,4,4-trifluoro-3-hydroxybutanoate?
The canonical SMILES for 2-ethoxyethyl 4,4,4-trifluoro-3-hydroxybutanoate is CCOCCOC(=O)CC(O)C(F)(F)F.
What is the InChIKey of 2-ethoxyethyl 4,4,4-trifluoro-3-hydroxybutanoate?
The InChIKey is UXBCQUBYPLRNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O4/c1-2-14-3-4-15-7(13)5-6(12)8(9,10)11/h6,12H,2-5H2,1H3.
What are the key properties of 2-ethoxyethyl 4,4,4-trifluoro-3-hydroxybutanoate?
2-ethoxyethyl 4,4,4-trifluoro-3-hydroxybutanoate has a molecular weight of 230.18 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 4,4,4-trifluoro-3-hydroxybutanoate is sourced from PubChem (CID 22481558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).