2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoic acid

C10H14FNO4 — CID 173395959

IUPAC2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoic acid
SMILESCC(=O)C(=NOC1CCCCC1F)C(=O)O
InChIInChI=1S/C10H14FNO4/c1-6(13)9(10(14)15)12-16-8-5-3-2-4-7(8)11/h7-8H,2-5H2,1H3,(H,14,15)
InChIKeyJMQQSEWEGOFVTJ-UHFFFAOYSA-N
MW231.22 g/mol
LogP1.31
Rot. Bonds4

About 2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoic acid

2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoic acid (PubChem CID 173395959) has the molecular formula C10H14FNO4 and a molecular weight of 231.22 g/mol. Its IUPAC name is 2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoic acid
PubChem CID173395959
Molecular FormulaC10H14FNO4
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoic acid
SMILESCC(=O)C(=NOC1CCCCC1F)C(=O)O
InChIInChI=1S/C10H14FNO4/c1-6(13)9(10(14)15)12-16-8-5-3-2-4-7(8)11/h7-8H,2-5H2,1H3,(H,14,15)
InChIKeyJMQQSEWEGOFVTJ-UHFFFAOYSA-N
XLogP1.31
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoic acid?
The IUPAC name of 2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoic acid (CID 173395959) is 2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoic acid.
What is the SMILES notation for 2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoic acid?
The canonical SMILES for 2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoic acid is CC(=O)C(=NOC1CCCCC1F)C(=O)O.
What is the InChIKey of 2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoic acid?
The InChIKey is JMQQSEWEGOFVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO4/c1-6(13)9(10(14)15)12-16-8-5-3-2-4-7(8)11/h7-8H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoic acid?
2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoic acid has a molecular weight of 231.22 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoic acid is sourced from PubChem (CID 173395959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).