zinc 3-ethoxy-3-oxopropanoic acid

C5H8O4Zn+2 — CID 24997498

IUPACzinc 3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)CC(=O)O.[Zn+2]
InChIInChI=1S/C5H8O4.Zn/c1-2-9-5(8)3-4(6)7;/h2-3H2,1H3,(H,6,7);/q;+2
InChIKeyXYPCDMSSGHBFEV-UHFFFAOYSA-N
MW197.50 g/mol
LogP0.02
Rot. Bonds3

About zinc 3-ethoxy-3-oxopropanoic acid

zinc 3-ethoxy-3-oxopropanoic acid (PubChem CID 24997498) has the molecular formula C5H8O4Zn+2 and a molecular weight of 197.50 g/mol. Its IUPAC name is zinc 3-ethoxy-3-oxopropanoic acid.

Molecular Properties

Compound Namezinc 3-ethoxy-3-oxopropanoic acid
PubChem CID24997498
Molecular FormulaC5H8O4Zn+2
Molecular Weight197.50 g/mol
Exact Mass195.97
IUPAC Namezinc 3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)CC(=O)O.[Zn+2]
InChIInChI=1S/C5H8O4.Zn/c1-2-9-5(8)3-4(6)7;/h2-3H2,1H3,(H,6,7);/q;+2
InChIKeyXYPCDMSSGHBFEV-UHFFFAOYSA-N
XLogP0.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.50
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
1-chloropentane;3-ethoxy-3-oxopropanoic acid
CID 174303485
3-(2-ethoxy-2-oxoethyl)peroxy-3-oxopropanoic acid
CID 87583890
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
benzamide;3-ethoxy-3-oxopropanoic acid
CID 174904101
diethyl decanedioate;propanedioic acid
CID 174518023
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103

Frequently Asked Questions

What is the IUPAC name of zinc 3-ethoxy-3-oxopropanoic acid?
The IUPAC name of zinc 3-ethoxy-3-oxopropanoic acid (CID 24997498) is zinc 3-ethoxy-3-oxopropanoic acid.
What is the SMILES notation for zinc 3-ethoxy-3-oxopropanoic acid?
The canonical SMILES for zinc 3-ethoxy-3-oxopropanoic acid is CCOC(=O)CC(=O)O.[Zn+2].
What is the InChIKey of zinc 3-ethoxy-3-oxopropanoic acid?
The InChIKey is XYPCDMSSGHBFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4.Zn/c1-2-9-5(8)3-4(6)7;/h2-3H2,1H3,(H,6,7);/q;+2.
What are the key properties of zinc 3-ethoxy-3-oxopropanoic acid?
zinc 3-ethoxy-3-oxopropanoic acid has a molecular weight of 197.50 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 3-ethoxy-3-oxopropanoic acid is sourced from PubChem (CID 24997498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).