ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate

C8H11F3O3 — CID 141205294

IUPACethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate
SMILESC=CCC(O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-3-5-7(13,8(9,10)11)6(12)14-4-2/h3,13H,1,4-5H2,2H3
InChIKeyLOESGNKQLCCENY-UHFFFAOYSA-N
MW212.17 g/mol
LogP1.42
Rot. Bonds4

About ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate

ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate (PubChem CID 141205294) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate
PubChem CID141205294
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Nameethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate
SMILESC=CCC(O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-3-5-7(13,8(9,10)11)6(12)14-4-2/h3,13H,1,4-5H2,2H3
InChIKeyLOESGNKQLCCENY-UHFFFAOYSA-N
XLogP1.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 51.42
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-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate (CID 141205294) is ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate is C=CCC(O)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is LOESGNKQLCCENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3/c1-3-5-7(13,8(9,10)11)6(12)14-4-2/h3,13H,1,4-5H2,2H3.
What are the key properties of ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 212.17 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 141205294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).