3-oxohexanoate;tris(propan-2-olate);zirconium(4+)

C15H30O6Zr — CID 159896496

IUPAC3-oxohexanoate;tris(propan-2-olate);zirconium(4+)
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CCCC(=O)CC(=O)[O-].[Zr+4]
InChIInChI=1S/C6H10O3.3C3H7O.Zr/c1-2-3-5(7)4-6(8)9;3*1-3(2)4;/h2-4H2,1H3,(H,8,9);3*3H,1-2H3;/q;3*-1;+4/p-1
InChIKeyNVKFPDJJHWGQBV-UHFFFAOYSA-M
MW397.62 g/mol
LogP-1.24
Rot. Bonds4

About 3-oxohexanoate;tris(propan-2-olate);zirconium(4+)

3-oxohexanoate;tris(propan-2-olate);zirconium(4+) (PubChem CID 159896496) has the molecular formula C15H30O6Zr and a molecular weight of 397.62 g/mol. Its IUPAC name is 3-oxohexanoate;tris(propan-2-olate);zirconium(4+).

Molecular Properties

Compound Name3-oxohexanoate;tris(propan-2-olate);zirconium(4+)
PubChem CID159896496
Molecular FormulaC15H30O6Zr
Molecular Weight397.62 g/mol
Exact Mass396.11
IUPAC Name3-oxohexanoate;tris(propan-2-olate);zirconium(4+)
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CCCC(=O)CC(=O)[O-].[Zr+4]
InChIInChI=1S/C6H10O3.3C3H7O.Zr/c1-2-3-5(7)4-6(8)9;3*1-3(2)4;/h2-4H2,1H3,(H,8,9);3*3H,1-2H3;/q;3*-1;+4/p-1
InChIKeyNVKFPDJJHWGQBV-UHFFFAOYSA-M
XLogP-1.24
TPSA126.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.62
LogP ≤ 5-1.24
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

bis(3-oxohexanoate);bis(zirconium(4+))
CID 158362077
tris(3-oxohexanoate);ruthenium(3+)
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CID 175760941
2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+)
CID 88509889
bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+)
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aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane
CID 175425812
aluminum;3-oxodocosanoate;bis(propan-2-olate)
CID 175492518
bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+)
CID 87950261
aluminum;7,7-dimethyloctanoate;3-oxohexanoate;propan-2-olate
CID 138397376
bis(3-oxohexanoate);propan-2-yl 3-oxohexaneperoxoate;titanium(2+)
CID 173122638
bis(3-oxohexanoate);titanium(2+);bis(2,4,4-trimethylpentan-1-ol)
CID 87950132
butoxyaluminum(2+);bis(3-oxohexanoate)
CID 87233921

Frequently Asked Questions

What is the IUPAC name of 3-oxohexanoate;tris(propan-2-olate);zirconium(4+)?
The IUPAC name of 3-oxohexanoate;tris(propan-2-olate);zirconium(4+) (CID 159896496) is 3-oxohexanoate;tris(propan-2-olate);zirconium(4+).
What is the SMILES notation for 3-oxohexanoate;tris(propan-2-olate);zirconium(4+)?
The canonical SMILES for 3-oxohexanoate;tris(propan-2-olate);zirconium(4+) is CC(C)[O-].CC(C)[O-].CC(C)[O-].CCCC(=O)CC(=O)[O-].[Zr+4].
What is the InChIKey of 3-oxohexanoate;tris(propan-2-olate);zirconium(4+)?
The InChIKey is NVKFPDJJHWGQBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O3.3C3H7O.Zr/c1-2-3-5(7)4-6(8)9;3*1-3(2)4;/h2-4H2,1H3,(H,8,9);3*3H,1-2H3;/q;3*-1;+4/p-1.
What are the key properties of 3-oxohexanoate;tris(propan-2-olate);zirconium(4+)?
3-oxohexanoate;tris(propan-2-olate);zirconium(4+) has a molecular weight of 397.62 g/mol, XLogP of -1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxohexanoate;tris(propan-2-olate);zirconium(4+) is sourced from PubChem (CID 159896496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).