ethyl 2-(ethoxymethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanoate

C10H11F5O4 — CID 85159096

IUPACethyl 2-(ethoxymethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanoate
SMILESCCOC=C(C(=O)OCC)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F5O4/c1-3-18-5-6(8(17)19-4-2)7(16)9(11,12)10(13,14)15/h5H,3-4H2,1-2H3
InChIKeyWKQANJWCTCTLOM-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.24
Rot. Bonds6

About ethyl 2-(ethoxymethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanoate

ethyl 2-(ethoxymethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanoate (PubChem CID 85159096) has the molecular formula C10H11F5O4 and a molecular weight of 290.18 g/mol. Its IUPAC name is ethyl 2-(ethoxymethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-(ethoxymethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanoate
PubChem CID85159096
Molecular FormulaC10H11F5O4
Molecular Weight290.18 g/mol
Exact Mass290.06
IUPAC Nameethyl 2-(ethoxymethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanoate
SMILESCCOC=C(C(=O)OCC)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F5O4/c1-3-18-5-6(8(17)19-4-2)7(16)9(11,12)10(13,14)15/h5H,3-4H2,1-2H3
InChIKeyWKQANJWCTCTLOM-UHFFFAOYSA-N
XLogP2.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.24
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethoxymethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanoate?
The IUPAC name of ethyl 2-(ethoxymethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanoate (CID 85159096) is ethyl 2-(ethoxymethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanoate.
What is the SMILES notation for ethyl 2-(ethoxymethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanoate?
The canonical SMILES for ethyl 2-(ethoxymethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanoate is CCOC=C(C(=O)OCC)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-(ethoxymethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanoate?
The InChIKey is WKQANJWCTCTLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F5O4/c1-3-18-5-6(8(17)19-4-2)7(16)9(11,12)10(13,14)15/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(ethoxymethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanoate?
ethyl 2-(ethoxymethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanoate has a molecular weight of 290.18 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethoxymethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanoate is sourced from PubChem (CID 85159096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).