2-methylpropanal;zirconium

C4H8OZr — CID 87321410

IUPAC2-methylpropanal;zirconium
SMILESCC(C)C=O.[Zr]
InChIInChI=1S/C4H8O.Zr/c1-4(2)3-5;/h3-4H,1-2H3;
InChIKeyOMYLLYMHOZOUCS-UHFFFAOYSA-N
MW163.33 g/mol
LogP0.84
Rot. Bonds1

About 2-methylpropanal;zirconium

2-methylpropanal;zirconium (PubChem CID 87321410) has the molecular formula C4H8OZr and a molecular weight of 163.33 g/mol. Its IUPAC name is 2-methylpropanal;zirconium.

Molecular Properties

Compound Name2-methylpropanal;zirconium
PubChem CID87321410
Molecular FormulaC4H8OZr
Molecular Weight163.33 g/mol
Exact Mass161.96
IUPAC Name2-methylpropanal;zirconium
SMILESCC(C)C=O.[Zr]
InChIInChI=1S/C4H8O.Zr/c1-4(2)3-5;/h3-4H,1-2H3;
InChIKeyOMYLLYMHOZOUCS-UHFFFAOYSA-N
XLogP0.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.33
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropanal;zirconium?
The IUPAC name of 2-methylpropanal;zirconium (CID 87321410) is 2-methylpropanal;zirconium.
What is the SMILES notation for 2-methylpropanal;zirconium?
The canonical SMILES for 2-methylpropanal;zirconium is CC(C)C=O.[Zr].
What is the InChIKey of 2-methylpropanal;zirconium?
The InChIKey is OMYLLYMHOZOUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.Zr/c1-4(2)3-5;/h3-4H,1-2H3;.
What are the key properties of 2-methylpropanal;zirconium?
2-methylpropanal;zirconium has a molecular weight of 163.33 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanal;zirconium is sourced from PubChem (CID 87321410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).