ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate

C13H16F6O6 — CID 163856376

IUPACethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate
SMILESC=CCC(O)(C(=O)OCC)C(F)(F)F.CCOC(=O)C(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O3.C5H5F3O3/c1-3-5-7(13,8(9,10)11)6(12)14-4-2;1-2-11-4(10)3(9)5(6,7)8/h3,13H,1,4-5H2,2H3;2H2,1H3
InChIKeyOYQNXNUMBNYJKI-UHFFFAOYSA-N
MW382.25 g/mol
LogP2.10
Rot. Bonds6

About ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate

ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate (PubChem CID 163856376) has the molecular formula C13H16F6O6 and a molecular weight of 382.25 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate
PubChem CID163856376
Molecular FormulaC13H16F6O6
Molecular Weight382.25 g/mol
Exact Mass382.09
IUPAC Nameethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate
SMILESC=CCC(O)(C(=O)OCC)C(F)(F)F.CCOC(=O)C(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O3.C5H5F3O3/c1-3-5-7(13,8(9,10)11)6(12)14-4-2;1-2-11-4(10)3(9)5(6,7)8/h3,13H,1,4-5H2,2H3;2H2,1H3
InChIKeyOYQNXNUMBNYJKI-UHFFFAOYSA-N
XLogP2.10
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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;ethyl 3,3,3-trifluoro-2-oxopropanoate?
The IUPAC name of ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate (CID 163856376) is ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate.
What is the SMILES notation for ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate?
The canonical SMILES for ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate is C=CCC(O)(C(=O)OCC)C(F)(F)F.CCOC(=O)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate?
The InChIKey is OYQNXNUMBNYJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3.C5H5F3O3/c1-3-5-7(13,8(9,10)11)6(12)14-4-2;1-2-11-4(10)3(9)5(6,7)8/h3,13H,1,4-5H2,2H3;2H2,1H3.
What are the key properties of ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate?
ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate has a molecular weight of 382.25 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate is sourced from PubChem (CID 163856376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).