CID 87704486

C4H6MgO3 — CID 87704486

IUPAC—
SMILESCOC(=O)C(C)=O.[Mg]
InChIInChI=1S/C4H6O3.Mg/c1-3(5)4(6)7-2;/h1-2H3;
InChIKeyIHMBVMOBISBZAU-UHFFFAOYSA-N
MW126.39 g/mol
LogP-0.63
Rot. Bonds1

About CID 87704486

CID 87704486 (PubChem CID 87704486) has the molecular formula C4H6MgO3 and a molecular weight of 126.39 g/mol.

Molecular Properties

Compound NameCID 87704486
PubChem CID87704486
Molecular FormulaC4H6MgO3
Molecular Weight126.39 g/mol
Exact Mass126.02
IUPAC Name—
SMILESCOC(=O)C(C)=O.[Mg]
InChIInChI=1S/C4H6O3.Mg/c1-3(5)4(6)7-2;/h1-2H3;
InChIKeyIHMBVMOBISBZAU-UHFFFAOYSA-N
XLogP-0.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.39
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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dimethyl oxalate;hydrochloride
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dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
methyl 2,3-diiodobut-2-enoate
CID 71366810
methyl 2,4,5-trioxohexanoate
CID 59168434
methyl (Z)-3-fluoro-2-methylprop-2-enoate
CID 12587009
methyl 2-(dimethylaminomethylidene)-3-oxobutanoate
CID 53395488
2-aminopentanoic acid;methyl 2-oxopropanoate
CID 144928347
methyl acetate;ruthenium
CID 160799101

Frequently Asked Questions

What is the IUPAC name of CID 87704486?
The IUPAC name of CID 87704486 (CID 87704486) is not available.
What is the SMILES notation for CID 87704486?
The canonical SMILES for CID 87704486 is COC(=O)C(C)=O.[Mg].
What is the InChIKey of CID 87704486?
The InChIKey is IHMBVMOBISBZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.Mg/c1-3(5)4(6)7-2;/h1-2H3;.
What are the key properties of CID 87704486?
CID 87704486 has a molecular weight of 126.39 g/mol, XLogP of -0.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87704486 is sourced from PubChem (CID 87704486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).