ethyl (2E)-2-(ethoxymethylidene)-4-fluoro-3-oxohex-5-enoate

C11H15FO4 — CID 122613615

IUPACethyl (2E)-2-(ethoxymethylidene)-4-fluoro-3-oxohex-5-enoate
SMILESC=CC(F)C(=O)/C(=C\OCC)C(=O)OCC
InChIInChI=1S/C11H15FO4/c1-4-9(12)10(13)8(7-15-5-2)11(14)16-6-3/h4,7,9H,1,5-6H2,2-3H3/b8-7+
InChIKeyBDRVNHWRROVZHW-BQYQJAHWSA-N
MW230.23 g/mol
LogP1.56
Rot. Bonds7

About ethyl (2E)-2-(ethoxymethylidene)-4-fluoro-3-oxohex-5-enoate

ethyl (2E)-2-(ethoxymethylidene)-4-fluoro-3-oxohex-5-enoate (PubChem CID 122613615) has the molecular formula C11H15FO4 and a molecular weight of 230.23 g/mol. Its IUPAC name is ethyl (2E)-2-(ethoxymethylidene)-4-fluoro-3-oxohex-5-enoate.

Molecular Properties

Compound Nameethyl (2E)-2-(ethoxymethylidene)-4-fluoro-3-oxohex-5-enoate
PubChem CID122613615
Molecular FormulaC11H15FO4
Molecular Weight230.23 g/mol
Exact Mass230.10
IUPAC Nameethyl (2E)-2-(ethoxymethylidene)-4-fluoro-3-oxohex-5-enoate
SMILESC=CC(F)C(=O)/C(=C\OCC)C(=O)OCC
InChIInChI=1S/C11H15FO4/c1-4-9(12)10(13)8(7-15-5-2)11(14)16-6-3/h4,7,9H,1,5-6H2,2-3H3/b8-7+
InChIKeyBDRVNHWRROVZHW-BQYQJAHWSA-N
XLogP1.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 51.56
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': 'isolated_alkene', '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)-4-fluoro-3-oxohex-5-enoate?
The IUPAC name of ethyl (2E)-2-(ethoxymethylidene)-4-fluoro-3-oxohex-5-enoate (CID 122613615) is ethyl (2E)-2-(ethoxymethylidene)-4-fluoro-3-oxohex-5-enoate.
What is the SMILES notation for ethyl (2E)-2-(ethoxymethylidene)-4-fluoro-3-oxohex-5-enoate?
The canonical SMILES for ethyl (2E)-2-(ethoxymethylidene)-4-fluoro-3-oxohex-5-enoate is C=CC(F)C(=O)/C(=C\OCC)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-(ethoxymethylidene)-4-fluoro-3-oxohex-5-enoate?
The InChIKey is BDRVNHWRROVZHW-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H15FO4/c1-4-9(12)10(13)8(7-15-5-2)11(14)16-6-3/h4,7,9H,1,5-6H2,2-3H3/b8-7+.
What are the key properties of ethyl (2E)-2-(ethoxymethylidene)-4-fluoro-3-oxohex-5-enoate?
ethyl (2E)-2-(ethoxymethylidene)-4-fluoro-3-oxohex-5-enoate has a molecular weight of 230.23 g/mol, XLogP of 1.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(ethoxymethylidene)-4-fluoro-3-oxohex-5-enoate is sourced from PubChem (CID 122613615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).