2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one;zirconium

C13H22O5Zr — CID 87107389

IUPAC2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one;zirconium
SMILESCC(=O)/C=C(/C)O.CCC(CC)(C(C)=O)C(=O)O.[Zr]
InChIInChI=1S/C8H14O3.C5H8O2.Zr/c1-4-8(5-2,6(3)9)7(10)11;1-4(6)3-5(2)7;/h4-5H2,1-3H3,(H,10,11);3,6H,1-2H3;/b;4-3-;
InChIKeyVSQRZKVTQKJTEW-LWFKIUJUSA-N
MW349.54 g/mol
LogP2.50
Rot. Bonds5

About 2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one;zirconium

2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one;zirconium (PubChem CID 87107389) has the molecular formula C13H22O5Zr and a molecular weight of 349.54 g/mol. Its IUPAC name is 2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one;zirconium.

Molecular Properties

Compound Name2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one;zirconium
PubChem CID87107389
Molecular FormulaC13H22O5Zr
Molecular Weight349.54 g/mol
Exact Mass348.05
IUPAC Name2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one;zirconium
SMILESCC(=O)/C=C(/C)O.CCC(CC)(C(C)=O)C(=O)O.[Zr]
InChIInChI=1S/C8H14O3.C5H8O2.Zr/c1-4-8(5-2,6(3)9)7(10)11;1-4(6)3-5(2)7;/h4-5H2,1-3H3,(H,10,11);3,6H,1-2H3;/b;4-3-;
InChIKeyVSQRZKVTQKJTEW-LWFKIUJUSA-N
XLogP2.50
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one;zirconium?
The IUPAC name of 2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one;zirconium (CID 87107389) is 2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one;zirconium.
What is the SMILES notation for 2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one;zirconium?
The canonical SMILES for 2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one;zirconium is CC(=O)/C=C(/C)O.CCC(CC)(C(C)=O)C(=O)O.[Zr].
What is the InChIKey of 2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one;zirconium?
The InChIKey is VSQRZKVTQKJTEW-LWFKIUJUSA-N. The full InChI is InChI=1S/C8H14O3.C5H8O2.Zr/c1-4-8(5-2,6(3)9)7(10)11;1-4(6)3-5(2)7;/h4-5H2,1-3H3,(H,10,11);3,6H,1-2H3;/b;4-3-;.
What are the key properties of 2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one;zirconium?
2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one;zirconium has a molecular weight of 349.54 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one;zirconium is sourced from PubChem (CID 87107389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).