3-acetyl-3-fluorooxolan-2-one

C6H7FO3 — CID 11126404

IUPAC3-acetyl-3-fluorooxolan-2-one
SMILESCC(=O)C1(F)CCOC1=O
InChIInChI=1S/C6H7FO3/c1-4(8)6(7)2-3-10-5(6)9/h2-3H2,1H3
InChIKeyYJBYWKDEVMXEGG-UHFFFAOYSA-N
MW146.12 g/mol
LogP0.23
Rot. Bonds1

About 3-acetyl-3-fluorooxolan-2-one

3-acetyl-3-fluorooxolan-2-one (PubChem CID 11126404) has the molecular formula C6H7FO3 and a molecular weight of 146.12 g/mol. Its IUPAC name is 3-acetyl-3-fluorooxolan-2-one.

Molecular Properties

Compound Name3-acetyl-3-fluorooxolan-2-one
PubChem CID11126404
Molecular FormulaC6H7FO3
Molecular Weight146.12 g/mol
Exact Mass146.04
IUPAC Name3-acetyl-3-fluorooxolan-2-one
SMILESCC(=O)C1(F)CCOC1=O
InChIInChI=1S/C6H7FO3/c1-4(8)6(7)2-3-10-5(6)9/h2-3H2,1H3
InChIKeyYJBYWKDEVMXEGG-UHFFFAOYSA-N
XLogP0.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.12
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-fluorooxolan-2-one?
The IUPAC name of 3-acetyl-3-fluorooxolan-2-one (CID 11126404) is 3-acetyl-3-fluorooxolan-2-one.
What is the SMILES notation for 3-acetyl-3-fluorooxolan-2-one?
The canonical SMILES for 3-acetyl-3-fluorooxolan-2-one is CC(=O)C1(F)CCOC1=O.
What is the InChIKey of 3-acetyl-3-fluorooxolan-2-one?
The InChIKey is YJBYWKDEVMXEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FO3/c1-4(8)6(7)2-3-10-5(6)9/h2-3H2,1H3.
What are the key properties of 3-acetyl-3-fluorooxolan-2-one?
3-acetyl-3-fluorooxolan-2-one has a molecular weight of 146.12 g/mol, XLogP of 0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-fluorooxolan-2-one is sourced from PubChem (CID 11126404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).