butanoic acid;bis(propan-2-one);zirconium

C10H20O4Zr — CID 174504754

IUPACbutanoic acid;bis(propan-2-one);zirconium
SMILESCC(C)=O.CC(C)=O.CCCC(=O)O.[Zr]
InChIInChI=1S/C4H8O2.2C3H6O.Zr/c1-2-3-4(5)6;2*1-3(2)4;/h2-3H2,1H3,(H,5,6);2*1-2H3;
InChIKeySUQDRZYFNCRNAB-UHFFFAOYSA-N
MW295.49 g/mol
LogP2.06
Rot. Bonds2

About butanoic acid;bis(propan-2-one);zirconium

butanoic acid;bis(propan-2-one);zirconium (PubChem CID 174504754) has the molecular formula C10H20O4Zr and a molecular weight of 295.49 g/mol. Its IUPAC name is butanoic acid;bis(propan-2-one);zirconium.

Molecular Properties

Compound Namebutanoic acid;bis(propan-2-one);zirconium
PubChem CID174504754
Molecular FormulaC10H20O4Zr
Molecular Weight295.49 g/mol
Exact Mass294.04
IUPAC Namebutanoic acid;bis(propan-2-one);zirconium
SMILESCC(C)=O.CC(C)=O.CCCC(=O)O.[Zr]
InChIInChI=1S/C4H8O2.2C3H6O.Zr/c1-2-3-4(5)6;2*1-3(2)4;/h2-3H2,1H3,(H,5,6);2*1-2H3;
InChIKeySUQDRZYFNCRNAB-UHFFFAOYSA-N
XLogP2.06
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butanoic acid;bis(propan-2-one);zirconium?
The IUPAC name of butanoic acid;bis(propan-2-one);zirconium (CID 174504754) is butanoic acid;bis(propan-2-one);zirconium.
What is the SMILES notation for butanoic acid;bis(propan-2-one);zirconium?
The canonical SMILES for butanoic acid;bis(propan-2-one);zirconium is CC(C)=O.CC(C)=O.CCCC(=O)O.[Zr].
What is the InChIKey of butanoic acid;bis(propan-2-one);zirconium?
The InChIKey is SUQDRZYFNCRNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.2C3H6O.Zr/c1-2-3-4(5)6;2*1-3(2)4;/h2-3H2,1H3,(H,5,6);2*1-2H3;.
What are the key properties of butanoic acid;bis(propan-2-one);zirconium?
butanoic acid;bis(propan-2-one);zirconium has a molecular weight of 295.49 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;bis(propan-2-one);zirconium is sourced from PubChem (CID 174504754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).