bis(3-oxohexanoate);bis(zirconium(4+))

C12H18O6Zr2+6 — CID 158362077

IUPACbis(3-oxohexanoate);bis(zirconium(4+))
SMILESCCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Zr+4].[Zr+4]
InChIInChI=1S/2C6H10O3.2Zr/c2*1-2-3-5(7)4-6(8)9;;/h2*2-4H2,1H3,(H,8,9);;/q;;2*+4/p-2
InChIKeyGTPBTSCTGKBAFP-UHFFFAOYSA-L
MW440.72 g/mol
LogP-1.01
Rot. Bonds8

About bis(3-oxohexanoate);bis(zirconium(4+))

bis(3-oxohexanoate);bis(zirconium(4+)) (PubChem CID 158362077) has the molecular formula C12H18O6Zr2+6 and a molecular weight of 440.72 g/mol. Its IUPAC name is bis(3-oxohexanoate);bis(zirconium(4+)).

Molecular Properties

Compound Namebis(3-oxohexanoate);bis(zirconium(4+))
PubChem CID158362077
Molecular FormulaC12H18O6Zr2+6
Molecular Weight440.72 g/mol
Exact Mass437.92
IUPAC Namebis(3-oxohexanoate);bis(zirconium(4+))
SMILESCCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Zr+4].[Zr+4]
InChIInChI=1S/2C6H10O3.2Zr/c2*1-2-3-5(7)4-6(8)9;;/h2*2-4H2,1H3,(H,8,9);;/q;;2*+4/p-2
InChIKeyGTPBTSCTGKBAFP-UHFFFAOYSA-L
XLogP-1.01
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.72
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tris(3-oxohexanoate);ruthenium(3+)
CID 159943529
bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+)
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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)
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CID 155047798

Frequently Asked Questions

What is the IUPAC name of bis(3-oxohexanoate);bis(zirconium(4+))?
The IUPAC name of bis(3-oxohexanoate);bis(zirconium(4+)) (CID 158362077) is bis(3-oxohexanoate);bis(zirconium(4+)).
What is the SMILES notation for bis(3-oxohexanoate);bis(zirconium(4+))?
The canonical SMILES for bis(3-oxohexanoate);bis(zirconium(4+)) is CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Zr+4].[Zr+4].
What is the InChIKey of bis(3-oxohexanoate);bis(zirconium(4+))?
The InChIKey is GTPBTSCTGKBAFP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H10O3.2Zr/c2*1-2-3-5(7)4-6(8)9;;/h2*2-4H2,1H3,(H,8,9);;/q;;2*+4/p-2.
What are the key properties of bis(3-oxohexanoate);bis(zirconium(4+))?
bis(3-oxohexanoate);bis(zirconium(4+)) has a molecular weight of 440.72 g/mol, XLogP of -1.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-oxohexanoate);bis(zirconium(4+)) is sourced from PubChem (CID 158362077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).