butan-1-ol;pentane-2,4-dione;zirconium

C9H18O3Zr — CID 157243512

IUPACbutan-1-ol;pentane-2,4-dione;zirconium
SMILESCC(=O)CC(C)=O.CCCCO.[Zr]
InChIInChI=1S/C5H8O2.C4H10O.Zr/c1-4(6)3-5(2)7;1-2-3-4-5;/h3H2,1-2H3;5H,2-4H2,1H3;
InChIKeyAVMIAZCENYNJPP-UHFFFAOYSA-N
MW265.46 g/mol
LogP1.33
Rot. Bonds4

About butan-1-ol;pentane-2,4-dione;zirconium

butan-1-ol;pentane-2,4-dione;zirconium (PubChem CID 157243512) has the molecular formula C9H18O3Zr and a molecular weight of 265.46 g/mol. Its IUPAC name is butan-1-ol;pentane-2,4-dione;zirconium.

Molecular Properties

Compound Namebutan-1-ol;pentane-2,4-dione;zirconium
PubChem CID157243512
Molecular FormulaC9H18O3Zr
Molecular Weight265.46 g/mol
Exact Mass264.03
IUPAC Namebutan-1-ol;pentane-2,4-dione;zirconium
SMILESCC(=O)CC(C)=O.CCCCO.[Zr]
InChIInChI=1S/C5H8O2.C4H10O.Zr/c1-4(6)3-5(2)7;1-2-3-4-5;/h3H2,1-2H3;5H,2-4H2,1H3;
InChIKeyAVMIAZCENYNJPP-UHFFFAOYSA-N
XLogP1.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.46
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butan-1-ol;pentane-2,4-dione
CID 172713132
bis(butan-1-ol);bis(pentane-2,4-dione);titanium
CID 160583773
butan-1-ol;2,4-dioxopentanoic acid;zirconium
CID 174576253
pentane;pentane-2,4-dione
CID 91463121
bis(butan-1-ol);hafnium;bis(propan-2-one)
CID 174752199
alumane;butan-1-ol;methyl 3-oxobutanoate
CID 174784278
tris(butan-1-ol);zirconium
CID 25200102
butan-1-ol;hexan-2-one
CID 20532115
butan-1-ol;heptan-2-one
CID 87902708
butan-1-ol;ethanol;zirconium
CID 87234004
tetrakis(butan-1-ol);titanium;zirconium
CID 158276208
butan-1-ol;methanol;zirconium
CID 175401462

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;pentane-2,4-dione;zirconium?
The IUPAC name of butan-1-ol;pentane-2,4-dione;zirconium (CID 157243512) is butan-1-ol;pentane-2,4-dione;zirconium.
What is the SMILES notation for butan-1-ol;pentane-2,4-dione;zirconium?
The canonical SMILES for butan-1-ol;pentane-2,4-dione;zirconium is CC(=O)CC(C)=O.CCCCO.[Zr].
What is the InChIKey of butan-1-ol;pentane-2,4-dione;zirconium?
The InChIKey is AVMIAZCENYNJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H10O.Zr/c1-4(6)3-5(2)7;1-2-3-4-5;/h3H2,1-2H3;5H,2-4H2,1H3;.
What are the key properties of butan-1-ol;pentane-2,4-dione;zirconium?
butan-1-ol;pentane-2,4-dione;zirconium has a molecular weight of 265.46 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;pentane-2,4-dione;zirconium is sourced from PubChem (CID 157243512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).