ethyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate

C8H11F3O3 — CID 86077575

IUPACethyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate
SMILESC=C(CC(O)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C8H11F3O3/c1-3-14-7(13)5(2)4-6(12)8(9,10)11/h6,12H,2-4H2,1H3
InChIKeyWSDXYYRNWNIDCW-UHFFFAOYSA-N
MW212.17 g/mol
LogP1.42
Rot. Bonds4

About ethyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate

ethyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate (PubChem CID 86077575) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is ethyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate.

Molecular Properties

Compound Nameethyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate
PubChem CID86077575
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Nameethyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate
SMILESC=C(CC(O)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C8H11F3O3/c1-3-14-7(13)5(2)4-6(12)8(9,10)11/h6,12H,2-4H2,1H3
InChIKeyWSDXYYRNWNIDCW-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate?
The IUPAC name of ethyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate (CID 86077575) is ethyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate.
What is the SMILES notation for ethyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate?
The canonical SMILES for ethyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate is C=C(CC(O)C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate?
The InChIKey is WSDXYYRNWNIDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3/c1-3-14-7(13)5(2)4-6(12)8(9,10)11/h6,12H,2-4H2,1H3.
What are the key properties of ethyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate?
ethyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate 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 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate is sourced from PubChem (CID 86077575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).