fluoro 3-oxohexanoate

C6H9FO3 — CID 174841939

IUPACfluoro 3-oxohexanoate
SMILESCCCC(=O)CC(=O)OF
InChIInChI=1S/C6H9FO3/c1-2-3-5(8)4-6(9)10-7/h2-4H2,1H3
InChIKeyQGTIRUNPYFKMGQ-UHFFFAOYSA-N
MW148.13 g/mol
LogP1.17
Rot. Bonds4

About fluoro 3-oxohexanoate

fluoro 3-oxohexanoate (PubChem CID 174841939) has the molecular formula C6H9FO3 and a molecular weight of 148.13 g/mol. Its IUPAC name is fluoro 3-oxohexanoate.

Molecular Properties

Compound Namefluoro 3-oxohexanoate
PubChem CID174841939
Molecular FormulaC6H9FO3
Molecular Weight148.13 g/mol
Exact Mass148.05
IUPAC Namefluoro 3-oxohexanoate
SMILESCCCC(=O)CC(=O)OF
InChIInChI=1S/C6H9FO3/c1-2-3-5(8)4-6(9)10-7/h2-4H2,1H3
InChIKeyQGTIRUNPYFKMGQ-UHFFFAOYSA-N
XLogP1.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.13
LogP ≤ 51.17
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 fluoro 3-oxohexanoate?
The IUPAC name of fluoro 3-oxohexanoate (CID 174841939) is fluoro 3-oxohexanoate.
What is the SMILES notation for fluoro 3-oxohexanoate?
The canonical SMILES for fluoro 3-oxohexanoate is CCCC(=O)CC(=O)OF.
What is the InChIKey of fluoro 3-oxohexanoate?
The InChIKey is QGTIRUNPYFKMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FO3/c1-2-3-5(8)4-6(9)10-7/h2-4H2,1H3.
What are the key properties of fluoro 3-oxohexanoate?
fluoro 3-oxohexanoate has a molecular weight of 148.13 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3-oxohexanoate is sourced from PubChem (CID 174841939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).