1-fluoro-2-oxocyclohexane-1-carboxylic acid

C7H9FO3 — CID 19783079

IUPAC1-fluoro-2-oxocyclohexane-1-carboxylic acid
SMILESO=C(O)C1(F)CCCCC1=O
InChIInChI=1S/C7H9FO3/c8-7(6(10)11)4-2-1-3-5(7)9/h1-4H2,(H,10,11)
InChIKeyLOQMXTZUUFOTKQ-UHFFFAOYSA-N
MW160.14 g/mol
LogP0.92
Rot. Bonds1

About 1-fluoro-2-oxocyclohexane-1-carboxylic acid

1-fluoro-2-oxocyclohexane-1-carboxylic acid (PubChem CID 19783079) has the molecular formula C7H9FO3 and a molecular weight of 160.14 g/mol. Its IUPAC name is 1-fluoro-2-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-fluoro-2-oxocyclohexane-1-carboxylic acid
PubChem CID19783079
Molecular FormulaC7H9FO3
Molecular Weight160.14 g/mol
Exact Mass160.05
IUPAC Name1-fluoro-2-oxocyclohexane-1-carboxylic acid
SMILESO=C(O)C1(F)CCCCC1=O
InChIInChI=1S/C7H9FO3/c8-7(6(10)11)4-2-1-3-5(7)9/h1-4H2,(H,10,11)
InChIKeyLOQMXTZUUFOTKQ-UHFFFAOYSA-N
XLogP0.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.14
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-fluoro-2-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 1-fluoro-2-oxocyclohexane-1-carboxylic acid (CID 19783079) is 1-fluoro-2-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-fluoro-2-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-fluoro-2-oxocyclohexane-1-carboxylic acid is O=C(O)C1(F)CCCCC1=O.
What is the InChIKey of 1-fluoro-2-oxocyclohexane-1-carboxylic acid?
The InChIKey is LOQMXTZUUFOTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FO3/c8-7(6(10)11)4-2-1-3-5(7)9/h1-4H2,(H,10,11).
What are the key properties of 1-fluoro-2-oxocyclohexane-1-carboxylic acid?
1-fluoro-2-oxocyclohexane-1-carboxylic acid has a molecular weight of 160.14 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 19783079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).