bis(3-oxooctanoate);propan-1-ol;zirconium(2+)

C19H34O7Zr — CID 158072367

IUPACbis(3-oxooctanoate);propan-1-ol;zirconium(2+)
SMILESCCCCCC(=O)CC(=O)[O-].CCCCCC(=O)CC(=O)[O-].CCCO.[Zr+2]
InChIInChI=1S/2C8H14O3.C3H8O.Zr/c2*1-2-3-4-5-7(9)6-8(10)11;1-2-3-4;/h2*2-6H2,1H3,(H,10,11);4H,2-3H2,1H3;/q;;;+2/p-2
InChIKeyOFVCAOWCVPTQJH-UHFFFAOYSA-L
MW465.70 g/mol
LogP0.94
Rot. Bonds13

About bis(3-oxooctanoate);propan-1-ol;zirconium(2+)

bis(3-oxooctanoate);propan-1-ol;zirconium(2+) (PubChem CID 158072367) has the molecular formula C19H34O7Zr and a molecular weight of 465.70 g/mol. Its IUPAC name is bis(3-oxooctanoate);propan-1-ol;zirconium(2+).

Molecular Properties

Compound Namebis(3-oxooctanoate);propan-1-ol;zirconium(2+)
PubChem CID158072367
Molecular FormulaC19H34O7Zr
Molecular Weight465.70 g/mol
Exact Mass464.14
IUPAC Namebis(3-oxooctanoate);propan-1-ol;zirconium(2+)
SMILESCCCCCC(=O)CC(=O)[O-].CCCCCC(=O)CC(=O)[O-].CCCO.[Zr+2]
InChIInChI=1S/2C8H14O3.C3H8O.Zr/c2*1-2-3-4-5-7(9)6-8(10)11;1-2-3-4;/h2*2-6H2,1H3,(H,10,11);4H,2-3H2,1H3;/q;;;+2/p-2
InChIKeyOFVCAOWCVPTQJH-UHFFFAOYSA-L
XLogP0.94
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.70
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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CID 159768713
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bis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+)
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CID 23498356
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aluminum tris(3-oxohexadecanoate)
CID 157124635
butan-1-ol;bis(3-oxoheptanoate);titanium(2+)
CID 159864988
bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+)
CID 87950261
aluminum;3-oxodocosanoate;bis(propan-2-olate)
CID 175492518
ethane-1,2-diol;pentadecane-6,8,10-trione
CID 174881154
heptacosane-10,12-dione
CID 14235516

Frequently Asked Questions

What is the IUPAC name of bis(3-oxooctanoate);propan-1-ol;zirconium(2+)?
The IUPAC name of bis(3-oxooctanoate);propan-1-ol;zirconium(2+) (CID 158072367) is bis(3-oxooctanoate);propan-1-ol;zirconium(2+).
What is the SMILES notation for bis(3-oxooctanoate);propan-1-ol;zirconium(2+)?
The canonical SMILES for bis(3-oxooctanoate);propan-1-ol;zirconium(2+) is CCCCCC(=O)CC(=O)[O-].CCCCCC(=O)CC(=O)[O-].CCCO.[Zr+2].
What is the InChIKey of bis(3-oxooctanoate);propan-1-ol;zirconium(2+)?
The InChIKey is OFVCAOWCVPTQJH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H14O3.C3H8O.Zr/c2*1-2-3-4-5-7(9)6-8(10)11;1-2-3-4;/h2*2-6H2,1H3,(H,10,11);4H,2-3H2,1H3;/q;;;+2/p-2.
What are the key properties of bis(3-oxooctanoate);propan-1-ol;zirconium(2+)?
bis(3-oxooctanoate);propan-1-ol;zirconium(2+) has a molecular weight of 465.70 g/mol, XLogP of 0.94, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-oxooctanoate);propan-1-ol;zirconium(2+) is sourced from PubChem (CID 158072367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).