2-oxocyclohexane-1-carboxylic acid;zirconium

C7H10O3Zr — CID 175193773

IUPAC2-oxocyclohexane-1-carboxylic acid;zirconium
SMILESO=C(O)C1CCCCC1=O.[Zr]
InChIInChI=1S/C7H10O3.Zr/c8-6-4-2-1-3-5(6)7(9)10;/h5H,1-4H2,(H,9,10);
InChIKeyPOMCOQUBDDCRIX-UHFFFAOYSA-N
MW233.38 g/mol
LogP0.83
Rot. Bonds1

About 2-oxocyclohexane-1-carboxylic acid;zirconium

2-oxocyclohexane-1-carboxylic acid;zirconium (PubChem CID 175193773) has the molecular formula C7H10O3Zr and a molecular weight of 233.38 g/mol. Its IUPAC name is 2-oxocyclohexane-1-carboxylic acid;zirconium.

Molecular Properties

Compound Name2-oxocyclohexane-1-carboxylic acid;zirconium
PubChem CID175193773
Molecular FormulaC7H10O3Zr
Molecular Weight233.38 g/mol
Exact Mass231.97
IUPAC Name2-oxocyclohexane-1-carboxylic acid;zirconium
SMILESO=C(O)C1CCCCC1=O.[Zr]
InChIInChI=1S/C7H10O3.Zr/c8-6-4-2-1-3-5(6)7(9)10;/h5H,1-4H2,(H,9,10);
InChIKeyPOMCOQUBDDCRIX-UHFFFAOYSA-N
XLogP0.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 50.83
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 2-oxocyclohexane-1-carboxylic acid;zirconium?
The IUPAC name of 2-oxocyclohexane-1-carboxylic acid;zirconium (CID 175193773) is 2-oxocyclohexane-1-carboxylic acid;zirconium.
What is the SMILES notation for 2-oxocyclohexane-1-carboxylic acid;zirconium?
The canonical SMILES for 2-oxocyclohexane-1-carboxylic acid;zirconium is O=C(O)C1CCCCC1=O.[Zr].
What is the InChIKey of 2-oxocyclohexane-1-carboxylic acid;zirconium?
The InChIKey is POMCOQUBDDCRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.Zr/c8-6-4-2-1-3-5(6)7(9)10;/h5H,1-4H2,(H,9,10);.
What are the key properties of 2-oxocyclohexane-1-carboxylic acid;zirconium?
2-oxocyclohexane-1-carboxylic acid;zirconium has a molecular weight of 233.38 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxocyclohexane-1-carboxylic acid;zirconium is sourced from PubChem (CID 175193773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).