methyl 4,4,4-triethoxy-3-oxobutanoate;zirconium

C11H20O6Zr — CID 160630271

IUPACmethyl 4,4,4-triethoxy-3-oxobutanoate;zirconium
SMILESCCOC(OCC)(OCC)C(=O)CC(=O)OC.[Zr]
InChIInChI=1S/C11H20O6.Zr/c1-5-15-11(16-6-2,17-7-3)9(12)8-10(13)14-4;/h5-8H2,1-4H3;
InChIKeyRHVIDWDKEGDFEY-UHFFFAOYSA-N
MW339.50 g/mol
LogP0.88
Rot. Bonds9

About methyl 4,4,4-triethoxy-3-oxobutanoate;zirconium

methyl 4,4,4-triethoxy-3-oxobutanoate;zirconium (PubChem CID 160630271) has the molecular formula C11H20O6Zr and a molecular weight of 339.50 g/mol. Its IUPAC name is methyl 4,4,4-triethoxy-3-oxobutanoate;zirconium.

Molecular Properties

Compound Namemethyl 4,4,4-triethoxy-3-oxobutanoate;zirconium
PubChem CID160630271
Molecular FormulaC11H20O6Zr
Molecular Weight339.50 g/mol
Exact Mass338.03
IUPAC Namemethyl 4,4,4-triethoxy-3-oxobutanoate;zirconium
SMILESCCOC(OCC)(OCC)C(=O)CC(=O)OC.[Zr]
InChIInChI=1S/C11H20O6.Zr/c1-5-15-11(16-6-2,17-7-3)9(12)8-10(13)14-4;/h5-8H2,1-4H3;
InChIKeyRHVIDWDKEGDFEY-UHFFFAOYSA-N
XLogP0.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,4,4-triethoxy-3-oxobutanoate;titanium
CID 161094525
CID 87726616
CID 87726616
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
methyl 3,3-diethoxybutanoate
CID 176648277
dimethyl propanedioate;methanesulfonic acid
CID 172769091
diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate
CID 162260175
2-(triethoxymethyl)pent-2-enoic acid
CID 87142709
methyl propanoate;dihydrochloride
CID 140968159
CID 87773794
CID 87773794
methyl 4-ethoxy-3-oxobutanoate
CID 54303951
acetic acid;1,1,1-triethoxyethane
CID 90101940
dimethyl 3-(ethoxymethylidene)pentanedioate
CID 141473696

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-triethoxy-3-oxobutanoate;zirconium?
The IUPAC name of methyl 4,4,4-triethoxy-3-oxobutanoate;zirconium (CID 160630271) is methyl 4,4,4-triethoxy-3-oxobutanoate;zirconium.
What is the SMILES notation for methyl 4,4,4-triethoxy-3-oxobutanoate;zirconium?
The canonical SMILES for methyl 4,4,4-triethoxy-3-oxobutanoate;zirconium is CCOC(OCC)(OCC)C(=O)CC(=O)OC.[Zr].
What is the InChIKey of methyl 4,4,4-triethoxy-3-oxobutanoate;zirconium?
The InChIKey is RHVIDWDKEGDFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6.Zr/c1-5-15-11(16-6-2,17-7-3)9(12)8-10(13)14-4;/h5-8H2,1-4H3;.
What are the key properties of methyl 4,4,4-triethoxy-3-oxobutanoate;zirconium?
methyl 4,4,4-triethoxy-3-oxobutanoate;zirconium has a molecular weight of 339.50 g/mol, XLogP of 0.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-triethoxy-3-oxobutanoate;zirconium is sourced from PubChem (CID 160630271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).