bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+)

C18H32O8Zr — CID 175760941

IUPACbis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+)
SMILESCCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCC[O-].CCC[O-].[Zr+4]
InChIInChI=1S/2C6H10O3.2C3H7O.Zr/c2*1-2-3-5(7)4-6(8)9;2*1-2-3-4;/h2*2-4H2,1H3,(H,8,9);2*2-3H2,1H3;/q;;2*-1;+4/p-2
InChIKeyBULYCOOAABBAJE-UHFFFAOYSA-L
MW467.67 g/mol
LogP-1.50
Rot. Bonds10

About bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+)

bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+) (PubChem CID 175760941) has the molecular formula C18H32O8Zr and a molecular weight of 467.67 g/mol. Its IUPAC name is bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+).

Molecular Properties

Compound Namebis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+)
PubChem CID175760941
Molecular FormulaC18H32O8Zr
Molecular Weight467.67 g/mol
Exact Mass466.11
IUPAC Namebis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+)
SMILESCCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCC[O-].CCC[O-].[Zr+4]
InChIInChI=1S/2C6H10O3.2C3H7O.Zr/c2*1-2-3-5(7)4-6(8)9;2*1-2-3-4;/h2*2-4H2,1H3,(H,8,9);2*2-3H2,1H3;/q;;2*-1;+4/p-2
InChIKeyBULYCOOAABBAJE-UHFFFAOYSA-L
XLogP-1.50
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.67
LogP ≤ 5-1.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(3-oxohexanoate);bis(zirconium(4+))
CID 158362077
tris(3-oxohexanoate);ruthenium(3+)
CID 159943529
3-oxohexanoate;tris(propan-2-olate);zirconium(4+)
CID 159896496
bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+)
CID 87950261
2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+)
CID 88509889
bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+)
CID 87233903
aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane
CID 175425812
butoxyaluminum(2+);bis(3-oxohexanoate)
CID 87233921
3-oxotriacontanoate
CID 171037411
dioctyltin(2+);bis(3-oxohexanoate)
CID 158688207
aluminum;hexanoate;bis(hexanoic acid);bis(3-oxohexanoate)
CID 175825435
sodium 3-oxooctadecanoate
CID 155047798

Frequently Asked Questions

What is the IUPAC name of bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+)?
The IUPAC name of bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+) (CID 175760941) is bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+).
What is the SMILES notation for bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+)?
The canonical SMILES for bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+) is CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCC[O-].CCC[O-].[Zr+4].
What is the InChIKey of bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+)?
The InChIKey is BULYCOOAABBAJE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H10O3.2C3H7O.Zr/c2*1-2-3-5(7)4-6(8)9;2*1-2-3-4;/h2*2-4H2,1H3,(H,8,9);2*2-3H2,1H3;/q;;2*-1;+4/p-2.
What are the key properties of bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+)?
bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+) has a molecular weight of 467.67 g/mol, XLogP of -1.50, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+) is sourced from PubChem (CID 175760941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).