ethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)pent-4-enoate

C9H13F3O3 — CID 581194

IUPACethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)pent-4-enoate
SMILESC=CCC(C(=O)OCC)C(O)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-3-5-6(8(14)15-4-2)7(13)9(10,11)12/h3,6-7,13H,1,4-5H2,2H3
InChIKeyYBAHDQHRTQXLDX-UHFFFAOYSA-N
MW226.19 g/mol
LogP1.66
Rot. Bonds5

About ethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)pent-4-enoate

ethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)pent-4-enoate (PubChem CID 581194) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is ethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)pent-4-enoate
PubChem CID581194
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Nameethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)pent-4-enoate
SMILESC=CCC(C(=O)OCC)C(O)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-3-5-6(8(14)15-4-2)7(13)9(10,11)12/h3,6-7,13H,1,4-5H2,2H3
InChIKeyYBAHDQHRTQXLDX-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)pent-4-enoate?
The IUPAC name of ethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)pent-4-enoate (CID 581194) is ethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)pent-4-enoate.
What is the SMILES notation for ethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)pent-4-enoate?
The canonical SMILES for ethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)pent-4-enoate is C=CCC(C(=O)OCC)C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)pent-4-enoate?
The InChIKey is YBAHDQHRTQXLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-3-5-6(8(14)15-4-2)7(13)9(10,11)12/h3,6-7,13H,1,4-5H2,2H3.
What are the key properties of ethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)pent-4-enoate?
ethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)pent-4-enoate has a molecular weight of 226.19 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)pent-4-enoate is sourced from PubChem (CID 581194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).