butan-1-ol;2,4-dioxopentanoic acid;zirconium

C9H16O5Zr — CID 174576253

IUPACbutan-1-ol;2,4-dioxopentanoic acid;zirconium
SMILESCC(=O)CC(=O)C(=O)O.CCCCO.[Zr]
InChIInChI=1S/C5H6O4.C4H10O.Zr/c1-3(6)2-4(7)5(8)9;1-2-3-4-5;/h2H2,1H3,(H,8,9);5H,2-4H2,1H3;
InChIKeyIMPRKIHSWMIZBR-UHFFFAOYSA-N
MW295.45 g/mol
LogP0.40
Rot. Bonds5

About butan-1-ol;2,4-dioxopentanoic acid;zirconium

butan-1-ol;2,4-dioxopentanoic acid;zirconium (PubChem CID 174576253) has the molecular formula C9H16O5Zr and a molecular weight of 295.45 g/mol. Its IUPAC name is butan-1-ol;2,4-dioxopentanoic acid;zirconium.

Molecular Properties

Compound Namebutan-1-ol;2,4-dioxopentanoic acid;zirconium
PubChem CID174576253
Molecular FormulaC9H16O5Zr
Molecular Weight295.45 g/mol
Exact Mass294.00
IUPAC Namebutan-1-ol;2,4-dioxopentanoic acid;zirconium
SMILESCC(=O)CC(=O)C(=O)O.CCCCO.[Zr]
InChIInChI=1S/C5H6O4.C4H10O.Zr/c1-3(6)2-4(7)5(8)9;1-2-3-4-5;/h2H2,1H3,(H,8,9);5H,2-4H2,1H3;
InChIKeyIMPRKIHSWMIZBR-UHFFFAOYSA-N
XLogP0.40
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butan-1-ol;pentane-2,4-dione;zirconium
CID 157243512
butan-1-ol;pentane-2,4-dione
CID 172713132
bis(butan-1-ol);bis(pentane-2,4-dione);titanium
CID 160583773
CID 87196642
CID 87196642
2,4-dioxopentanoic acid;palladium
CID 87130936
2,4-dioxopentanoic acid;gadolinium
CID 87456221
2,4-dioxopentanoic acid;rhodium
CID 87833287
2,4-dioxopentanoic acid;iridium
CID 87676479
acetic acid;alumane;2,4-dioxopentanoic acid
CID 175287698
bis(2,4-dioxopentanoic acid);nickel;hexahydrate
CID 166064531
butan-1-ol;propanedioic acid
CID 174602760
bis(butan-1-ol);hafnium;bis(propan-2-one)
CID 174752199

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;2,4-dioxopentanoic acid;zirconium?
The IUPAC name of butan-1-ol;2,4-dioxopentanoic acid;zirconium (CID 174576253) is butan-1-ol;2,4-dioxopentanoic acid;zirconium.
What is the SMILES notation for butan-1-ol;2,4-dioxopentanoic acid;zirconium?
The canonical SMILES for butan-1-ol;2,4-dioxopentanoic acid;zirconium is CC(=O)CC(=O)C(=O)O.CCCCO.[Zr].
What is the InChIKey of butan-1-ol;2,4-dioxopentanoic acid;zirconium?
The InChIKey is IMPRKIHSWMIZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4.C4H10O.Zr/c1-3(6)2-4(7)5(8)9;1-2-3-4-5;/h2H2,1H3,(H,8,9);5H,2-4H2,1H3;.
What are the key properties of butan-1-ol;2,4-dioxopentanoic acid;zirconium?
butan-1-ol;2,4-dioxopentanoic acid;zirconium has a molecular weight of 295.45 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;2,4-dioxopentanoic acid;zirconium is sourced from PubChem (CID 174576253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).