tert-butyl 3-oxobutanoate;zirconium(4+)

C8H14O3Zr+4 — CID 175741661

IUPACtert-butyl 3-oxobutanoate;zirconium(4+)
SMILESCC(=O)CC(=O)OC(C)(C)C.[Zr+4]
InChIInChI=1S/C8H14O3.Zr/c1-6(9)5-7(10)11-8(2,3)4;/h5H2,1-4H3;/q;+4
InChIKeyXGGHDDCRVGIGOA-UHFFFAOYSA-N
MW249.42 g/mol
LogP1.30
Rot. Bonds2

About tert-butyl 3-oxobutanoate;zirconium(4+)

tert-butyl 3-oxobutanoate;zirconium(4+) (PubChem CID 175741661) has the molecular formula C8H14O3Zr+4 and a molecular weight of 249.42 g/mol. Its IUPAC name is tert-butyl 3-oxobutanoate;zirconium(4+).

Molecular Properties

Compound Nametert-butyl 3-oxobutanoate;zirconium(4+)
PubChem CID175741661
Molecular FormulaC8H14O3Zr+4
Molecular Weight249.42 g/mol
Exact Mass248.00
IUPAC Nametert-butyl 3-oxobutanoate;zirconium(4+)
SMILESCC(=O)CC(=O)OC(C)(C)C.[Zr+4]
InChIInChI=1S/C8H14O3.Zr/c1-6(9)5-7(10)11-8(2,3)4;/h5H2,1-4H3;/q;+4
InChIKeyXGGHDDCRVGIGOA-UHFFFAOYSA-N
XLogP1.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium
CID 87234032
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;tert-butyl 3-oxobutanoate
CID 91357711
tert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate
CID 174823167
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
(2-methyl-4-oxopentan-2-yl) 3-oxobutanoate
CID 12956279
[1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate
CID 122603309
azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate
CID 11658375
tert-butyl 2-aminoacetate;ethane
CID 143116857
tert-butyl 3-oxo-3-(phosphanylamino)propanoate
CID 139519590
lithium;potassium;hydride;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174967926
3,4,4-trimethylpent-1-en-3-yl 3-oxobutanoate
CID 121011559
[3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate
CID 121427752

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxobutanoate;zirconium(4+)?
The IUPAC name of tert-butyl 3-oxobutanoate;zirconium(4+) (CID 175741661) is tert-butyl 3-oxobutanoate;zirconium(4+).
What is the SMILES notation for tert-butyl 3-oxobutanoate;zirconium(4+)?
The canonical SMILES for tert-butyl 3-oxobutanoate;zirconium(4+) is CC(=O)CC(=O)OC(C)(C)C.[Zr+4].
What is the InChIKey of tert-butyl 3-oxobutanoate;zirconium(4+)?
The InChIKey is XGGHDDCRVGIGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3.Zr/c1-6(9)5-7(10)11-8(2,3)4;/h5H2,1-4H3;/q;+4.
What are the key properties of tert-butyl 3-oxobutanoate;zirconium(4+)?
tert-butyl 3-oxobutanoate;zirconium(4+) has a molecular weight of 249.42 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxobutanoate;zirconium(4+) is sourced from PubChem (CID 175741661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).