bis(butan-1-ol);bis(3-oxodecanoate);zirconium(2+)

C28H54O8Zr — CID 159699942

IUPACbis(butan-1-ol);bis(3-oxodecanoate);zirconium(2+)
SMILESCCCCCCCC(=O)CC(=O)[O-].CCCCCCCC(=O)CC(=O)[O-].CCCCO.CCCCO.[Zr+2]
InChIInChI=1S/2C10H18O3.2C4H10O.Zr/c2*1-2-3-4-5-6-7-9(11)8-10(12)13;2*1-2-3-4-5;/h2*2-8H2,1H3,(H,12,13);2*5H,2-4H2,1H3;/q;;;;+2/p-2
InChIKeyASPULWHQBAKOCJ-UHFFFAOYSA-L
MW609.96 g/mol
LogP3.67
Rot. Bonds20

About bis(butan-1-ol);bis(3-oxodecanoate);zirconium(2+)

bis(butan-1-ol);bis(3-oxodecanoate);zirconium(2+) (PubChem CID 159699942) has the molecular formula C28H54O8Zr and a molecular weight of 609.96 g/mol. Its IUPAC name is bis(butan-1-ol);bis(3-oxodecanoate);zirconium(2+).

Molecular Properties

Compound Namebis(butan-1-ol);bis(3-oxodecanoate);zirconium(2+)
PubChem CID159699942
Molecular FormulaC28H54O8Zr
Molecular Weight609.96 g/mol
Exact Mass608.29
IUPAC Namebis(butan-1-ol);bis(3-oxodecanoate);zirconium(2+)
SMILESCCCCCCCC(=O)CC(=O)[O-].CCCCCCCC(=O)CC(=O)[O-].CCCCO.CCCCO.[Zr+2]
InChIInChI=1S/2C10H18O3.2C4H10O.Zr/c2*1-2-3-4-5-6-7-9(11)8-10(12)13;2*1-2-3-4-5;/h2*2-8H2,1H3,(H,12,13);2*5H,2-4H2,1H3;/q;;;;+2/p-2
InChIKeyASPULWHQBAKOCJ-UHFFFAOYSA-L
XLogP3.67
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.96
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(3-oxooctanoate);propan-1-ol;zirconium(2+)
CID 158072367
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CID 159768713
3-oxotriacontanoate
CID 171037411
butan-1-ol;bis(3-oxoheptanoate);titanium(2+)
CID 159864988
sodium 3-oxooctadecanoate
CID 155047798
aluminum tris(3-oxotridecanoate)
CID 23498356
aluminum tris(3-oxohexadecanoate)
CID 157124635
bis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+)
CID 90449148
aluminum;3-oxodocosanoate;bis(propan-2-olate)
CID 175492518
butan-1-ol;bis(octadecanoate);titanium(2+)
CID 158035093
1-hydroxynonadecan-4-one
CID 91351841
1-hydroxytridecan-7-one
CID 87401341

Frequently Asked Questions

What is the IUPAC name of bis(butan-1-ol);bis(3-oxodecanoate);zirconium(2+)?
The IUPAC name of bis(butan-1-ol);bis(3-oxodecanoate);zirconium(2+) (CID 159699942) is bis(butan-1-ol);bis(3-oxodecanoate);zirconium(2+).
What is the SMILES notation for bis(butan-1-ol);bis(3-oxodecanoate);zirconium(2+)?
The canonical SMILES for bis(butan-1-ol);bis(3-oxodecanoate);zirconium(2+) is CCCCCCCC(=O)CC(=O)[O-].CCCCCCCC(=O)CC(=O)[O-].CCCCO.CCCCO.[Zr+2].
What is the InChIKey of bis(butan-1-ol);bis(3-oxodecanoate);zirconium(2+)?
The InChIKey is ASPULWHQBAKOCJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H18O3.2C4H10O.Zr/c2*1-2-3-4-5-6-7-9(11)8-10(12)13;2*1-2-3-4-5;/h2*2-8H2,1H3,(H,12,13);2*5H,2-4H2,1H3;/q;;;;+2/p-2.
What are the key properties of bis(butan-1-ol);bis(3-oxodecanoate);zirconium(2+)?
bis(butan-1-ol);bis(3-oxodecanoate);zirconium(2+) has a molecular weight of 609.96 g/mol, XLogP of 3.67, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-1-ol);bis(3-oxodecanoate);zirconium(2+) is sourced from PubChem (CID 159699942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).