bis(pentane-2,4-dione);bis(propan-2-ol);zirconium

C16H32O6Zr — CID 157051776

IUPACbis(pentane-2,4-dione);bis(propan-2-ol);zirconium
SMILESCC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(C)O.CC(C)O.[Zr]
InChIInChI=1S/2C5H8O2.2C3H8O.Zr/c2*1-4(6)3-5(2)7;2*1-3(2)4;/h2*3H2,1-2H3;2*3-4H,1-2H3;
InChIKeyXFUWGXPRQMUYGR-UHFFFAOYSA-N
MW411.65 g/mol
LogP1.88
Rot. Bonds4

About bis(pentane-2,4-dione);bis(propan-2-ol);zirconium

bis(pentane-2,4-dione);bis(propan-2-ol);zirconium (PubChem CID 157051776) has the molecular formula C16H32O6Zr and a molecular weight of 411.65 g/mol. Its IUPAC name is bis(pentane-2,4-dione);bis(propan-2-ol);zirconium.

Molecular Properties

Compound Namebis(pentane-2,4-dione);bis(propan-2-ol);zirconium
PubChem CID157051776
Molecular FormulaC16H32O6Zr
Molecular Weight411.65 g/mol
Exact Mass410.12
IUPAC Namebis(pentane-2,4-dione);bis(propan-2-ol);zirconium
SMILESCC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(C)O.CC(C)O.[Zr]
InChIInChI=1S/2C5H8O2.2C3H8O.Zr/c2*1-4(6)3-5(2)7;2*1-3(2)4;/h2*3H2,1-2H3;2*3-4H,1-2H3;
InChIKeyXFUWGXPRQMUYGR-UHFFFAOYSA-N
XLogP1.88
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.65
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(pentane-2,4-dione);propan-2-ol;titanium
CID 175367620
pentane-2,4-dione;tris(propan-2-ol);titanium
CID 88807291
Lithium pentane-2,4-dione
CID 86735745
alumane;bis(3-oxobutanoic acid);propan-2-ol
CID 175404831
alumane;pentane-2,4-dione;zirconium;trihydrate
CID 173133313
CID 159548628
CID 159548628
CID 87073525
CID 87073525
ethane;tris(pentane-2,4-dione)
CID 158826280
molybdenum(4+);tetrakis(pentane-2,4-dione)
CID 11705952
barium(2+);pentane-2,4-dione
CID 23298949
potassium pentane-2,4-dione
CID 19762724
CID 15855332
CID 15855332

Frequently Asked Questions

What is the IUPAC name of bis(pentane-2,4-dione);bis(propan-2-ol);zirconium?
The IUPAC name of bis(pentane-2,4-dione);bis(propan-2-ol);zirconium (CID 157051776) is bis(pentane-2,4-dione);bis(propan-2-ol);zirconium.
What is the SMILES notation for bis(pentane-2,4-dione);bis(propan-2-ol);zirconium?
The canonical SMILES for bis(pentane-2,4-dione);bis(propan-2-ol);zirconium is CC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(C)O.CC(C)O.[Zr].
What is the InChIKey of bis(pentane-2,4-dione);bis(propan-2-ol);zirconium?
The InChIKey is XFUWGXPRQMUYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H8O2.2C3H8O.Zr/c2*1-4(6)3-5(2)7;2*1-3(2)4;/h2*3H2,1-2H3;2*3-4H,1-2H3;.
What are the key properties of bis(pentane-2,4-dione);bis(propan-2-ol);zirconium?
bis(pentane-2,4-dione);bis(propan-2-ol);zirconium has a molecular weight of 411.65 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pentane-2,4-dione);bis(propan-2-ol);zirconium is sourced from PubChem (CID 157051776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).