bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium

C22H44O8Zr — CID 87234032

IUPACbis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium
SMILESCC(=O)CC(=O)OC(C)(C)C.CC(=O)CC(=O)OC(C)(C)C.CC(C)O.CC(C)O.[Zr]
InChIInChI=1S/2C8H14O3.2C3H8O.Zr/c2*1-6(9)5-7(10)11-8(2,3)4;2*1-3(2)4;/h2*5H2,1-4H3;2*3-4H,1-2H3;
InChIKeyOLRUFYSEMRSOJA-UHFFFAOYSA-N
MW527.81 g/mol
LogP3.39
Rot. Bonds4

About bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium

bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium (PubChem CID 87234032) has the molecular formula C22H44O8Zr and a molecular weight of 527.81 g/mol. Its IUPAC name is bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium.

Molecular Properties

Compound Namebis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium
PubChem CID87234032
Molecular FormulaC22H44O8Zr
Molecular Weight527.81 g/mol
Exact Mass526.21
IUPAC Namebis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium
SMILESCC(=O)CC(=O)OC(C)(C)C.CC(=O)CC(=O)OC(C)(C)C.CC(C)O.CC(C)O.[Zr]
InChIInChI=1S/2C8H14O3.2C3H8O.Zr/c2*1-6(9)5-7(10)11-8(2,3)4;2*1-3(2)4;/h2*5H2,1-4H3;2*3-4H,1-2H3;
InChIKeyOLRUFYSEMRSOJA-UHFFFAOYSA-N
XLogP3.39
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.81
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
bis(pentane-2,4-dione);bis(propan-2-ol);zirconium
CID 157051776
alumane;methyl 3-oxobutanoate;bis(propan-2-ol)
CID 174389281
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;tert-butyl 3-oxobutanoate
CID 91357711
tert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate
CID 174823167
[3-methyl-1,1,1-tris(3-oxobutanoyloxy)butan-2-yl] 3-oxobutanoate
CID 141429036
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
tert-butyl 2-(2-hydroxypropanoylamino)acetate
CID 169085959
pentane-2,4-dione;tris(propan-2-ol);titanium
CID 88807291
bis(pentane-2,4-dione);propan-2-ol;titanium
CID 175367620
[1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate
CID 122603309

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium?
The IUPAC name of bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium (CID 87234032) is bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium.
What is the SMILES notation for bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium?
The canonical SMILES for bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium is CC(=O)CC(=O)OC(C)(C)C.CC(=O)CC(=O)OC(C)(C)C.CC(C)O.CC(C)O.[Zr].
What is the InChIKey of bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium?
The InChIKey is OLRUFYSEMRSOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14O3.2C3H8O.Zr/c2*1-6(9)5-7(10)11-8(2,3)4;2*1-3(2)4;/h2*5H2,1-4H3;2*3-4H,1-2H3;.
What are the key properties of bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium?
bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium has a molecular weight of 527.81 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium is sourced from PubChem (CID 87234032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).