diethyl 2-methylpropanedioate;zirconium

C8H14O4Zr — CID 174876844

IUPACdiethyl 2-methylpropanedioate;zirconium
SMILESCCOC(=O)C(C)C(=O)OCC.[Zr]
InChIInChI=1S/C8H14O4.Zr/c1-4-11-7(9)6(3)8(10)12-5-2;/h6H,4-5H2,1-3H3;
InChIKeyWRZAFXAAXGXXKZ-UHFFFAOYSA-N
MW265.42 g/mol
LogP0.75
Rot. Bonds4

About diethyl 2-methylpropanedioate;zirconium

diethyl 2-methylpropanedioate;zirconium (PubChem CID 174876844) has the molecular formula C8H14O4Zr and a molecular weight of 265.42 g/mol. Its IUPAC name is diethyl 2-methylpropanedioate;zirconium.

Molecular Properties

Compound Namediethyl 2-methylpropanedioate;zirconium
PubChem CID174876844
Molecular FormulaC8H14O4Zr
Molecular Weight265.42 g/mol
Exact Mass263.99
IUPAC Namediethyl 2-methylpropanedioate;zirconium
SMILESCCOC(=O)C(C)C(=O)OCC.[Zr]
InChIInChI=1S/C8H14O4.Zr/c1-4-11-7(9)6(3)8(10)12-5-2;/h6H,4-5H2,1-3H3;
InChIKeyWRZAFXAAXGXXKZ-UHFFFAOYSA-N
XLogP0.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-methylpropanedioate;zirconium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-ethyl 3-O-ethyl 2-methylpropanedioate
CID 123146505
potassium 3-ethoxy-2-methyl-3-oxopropanoate
CID 23679020
sodium;ethyl 2-methyl-3-oxobutanoate;hydride
CID 173323934
benzene-1,2-diol;diethyl 2-methylpropanedioate
CID 174542693
diethyl 2-methylpropanedioate;oxolane
CID 174718682
diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
CID 174557224
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl 2,4-dimethyl-3-oxohexanoate
CID 165012883
ethyl acetate;bis(propan-2-ol)
CID 87186921
1-O-ethyl 3-O-(2-ethylsulfanylethyl) 2-methylpropanedioate
CID 57313206
ethyl acetate;propan-2-ol;hydrate
CID 22041847
ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methylpropanedioate;zirconium?
The IUPAC name of diethyl 2-methylpropanedioate;zirconium (CID 174876844) is diethyl 2-methylpropanedioate;zirconium.
What is the SMILES notation for diethyl 2-methylpropanedioate;zirconium?
The canonical SMILES for diethyl 2-methylpropanedioate;zirconium is CCOC(=O)C(C)C(=O)OCC.[Zr].
What is the InChIKey of diethyl 2-methylpropanedioate;zirconium?
The InChIKey is WRZAFXAAXGXXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4.Zr/c1-4-11-7(9)6(3)8(10)12-5-2;/h6H,4-5H2,1-3H3;.
What are the key properties of diethyl 2-methylpropanedioate;zirconium?
diethyl 2-methylpropanedioate;zirconium has a molecular weight of 265.42 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methylpropanedioate;zirconium is sourced from PubChem (CID 174876844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).