(E)-4-ethoxy-1-fluorobut-3-en-2-one

C6H9FO2 — CID 88882778

IUPAC(E)-4-ethoxy-1-fluorobut-3-en-2-one
SMILESCCO/C=C/C(=O)CF
InChIInChI=1S/C6H9FO2/c1-2-9-4-3-6(8)5-7/h3-4H,2,5H2,1H3/b4-3+
InChIKeySQAJQSAGJABDFK-ONEGZZNKSA-N
MW132.13 g/mol
LogP1.08
Rot. Bonds4

About (E)-4-ethoxy-1-fluorobut-3-en-2-one

(E)-4-ethoxy-1-fluorobut-3-en-2-one (PubChem CID 88882778) has the molecular formula C6H9FO2 and a molecular weight of 132.13 g/mol. Its IUPAC name is (E)-4-ethoxy-1-fluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-ethoxy-1-fluorobut-3-en-2-one
PubChem CID88882778
Molecular FormulaC6H9FO2
Molecular Weight132.13 g/mol
Exact Mass132.06
IUPAC Name(E)-4-ethoxy-1-fluorobut-3-en-2-one
SMILESCCO/C=C/C(=O)CF
InChIInChI=1S/C6H9FO2/c1-2-9-4-3-6(8)5-7/h3-4H,2,5H2,1H3/b4-3+
InChIKeySQAJQSAGJABDFK-ONEGZZNKSA-N
XLogP1.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.13
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-ethoxy-1-fluorobut-3-en-2-one?
The IUPAC name of (E)-4-ethoxy-1-fluorobut-3-en-2-one (CID 88882778) is (E)-4-ethoxy-1-fluorobut-3-en-2-one.
What is the SMILES notation for (E)-4-ethoxy-1-fluorobut-3-en-2-one?
The canonical SMILES for (E)-4-ethoxy-1-fluorobut-3-en-2-one is CCO/C=C/C(=O)CF.
What is the InChIKey of (E)-4-ethoxy-1-fluorobut-3-en-2-one?
The InChIKey is SQAJQSAGJABDFK-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H9FO2/c1-2-9-4-3-6(8)5-7/h3-4H,2,5H2,1H3/b4-3+.
What are the key properties of (E)-4-ethoxy-1-fluorobut-3-en-2-one?
(E)-4-ethoxy-1-fluorobut-3-en-2-one has a molecular weight of 132.13 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethoxy-1-fluorobut-3-en-2-one is sourced from PubChem (CID 88882778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).