ethyl (2E)-2-(ethoxymethylidene)-5,5,5-trifluoro-3-oxopentanoate

C10H13F3O4 — CID 19754739

IUPACethyl (2E)-2-(ethoxymethylidene)-5,5,5-trifluoro-3-oxopentanoate
SMILESCCO/C=C(\C(=O)CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H13F3O4/c1-3-16-6-7(9(15)17-4-2)8(14)5-10(11,12)13/h6H,3-5H2,1-2H3/b7-6+
InChIKeyRJFHHLRYVKUUBD-VOTSOKGWSA-N
MW254.20 g/mol
LogP1.99
Rot. Bonds6

About ethyl (2E)-2-(ethoxymethylidene)-5,5,5-trifluoro-3-oxopentanoate

ethyl (2E)-2-(ethoxymethylidene)-5,5,5-trifluoro-3-oxopentanoate (PubChem CID 19754739) has the molecular formula C10H13F3O4 and a molecular weight of 254.20 g/mol. Its IUPAC name is ethyl (2E)-2-(ethoxymethylidene)-5,5,5-trifluoro-3-oxopentanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(ethoxymethylidene)-5,5,5-trifluoro-3-oxopentanoate
PubChem CID19754739
Molecular FormulaC10H13F3O4
Molecular Weight254.20 g/mol
Exact Mass254.08
IUPAC Nameethyl (2E)-2-(ethoxymethylidene)-5,5,5-trifluoro-3-oxopentanoate
SMILESCCO/C=C(\C(=O)CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H13F3O4/c1-3-16-6-7(9(15)17-4-2)8(14)5-10(11,12)13/h6H,3-5H2,1-2H3/b7-6+
InChIKeyRJFHHLRYVKUUBD-VOTSOKGWSA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(ethoxymethylidene)-5,5,5-trifluoro-3-oxopentanoate?
The IUPAC name of ethyl (2E)-2-(ethoxymethylidene)-5,5,5-trifluoro-3-oxopentanoate (CID 19754739) is ethyl (2E)-2-(ethoxymethylidene)-5,5,5-trifluoro-3-oxopentanoate.
What is the SMILES notation for ethyl (2E)-2-(ethoxymethylidene)-5,5,5-trifluoro-3-oxopentanoate?
The canonical SMILES for ethyl (2E)-2-(ethoxymethylidene)-5,5,5-trifluoro-3-oxopentanoate is CCO/C=C(\C(=O)CC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-(ethoxymethylidene)-5,5,5-trifluoro-3-oxopentanoate?
The InChIKey is RJFHHLRYVKUUBD-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H13F3O4/c1-3-16-6-7(9(15)17-4-2)8(14)5-10(11,12)13/h6H,3-5H2,1-2H3/b7-6+.
What are the key properties of ethyl (2E)-2-(ethoxymethylidene)-5,5,5-trifluoro-3-oxopentanoate?
ethyl (2E)-2-(ethoxymethylidene)-5,5,5-trifluoro-3-oxopentanoate has a molecular weight of 254.20 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(ethoxymethylidene)-5,5,5-trifluoro-3-oxopentanoate is sourced from PubChem (CID 19754739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).