CID 131883821

C8H12MgO4 — CID 131883821

IUPAC—
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.[Mg]
InChIInChI=1S/2C4H6O2.Mg/c2*1-3(2)4(5)6;/h2*1H2,2H3,(H,5,6);
InChIKeySBKGSLWWYZRZPV-UHFFFAOYSA-N
MW196.48 g/mol
LogP0.91
Rot. Bonds2

About CID 131883821

CID 131883821 (PubChem CID 131883821) has the molecular formula C8H12MgO4 and a molecular weight of 196.48 g/mol.

Molecular Properties

Compound NameCID 131883821
PubChem CID131883821
Molecular FormulaC8H12MgO4
Molecular Weight196.48 g/mol
Exact Mass196.06
IUPAC Name—
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.[Mg]
InChIInChI=1S/2C4H6O2.Mg/c2*1-3(2)4(5)6;/h2*1H2,2H3,(H,5,6);
InChIKeySBKGSLWWYZRZPV-UHFFFAOYSA-N
XLogP0.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.48
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 175448767
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CID 173012443
strontium;hydride;2-methylprop-2-enoic acid
CID 173027566
dilithium;hydride;2-methylprop-2-enoic acid
CID 174560536
acetic acid;cadmium;2-methylprop-2-enoic acid
CID 88716408
chromium;bis(2-methylprop-2-enoic acid);hydrate
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methanol;2-methylprop-2-enoic acid;propan-2-one
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Frequently Asked Questions

What is the IUPAC name of CID 131883821?
The IUPAC name of CID 131883821 (CID 131883821) is not available.
What is the SMILES notation for CID 131883821?
The canonical SMILES for CID 131883821 is C=C(C)C(=O)O.C=C(C)C(=O)O.[Mg].
What is the InChIKey of CID 131883821?
The InChIKey is SBKGSLWWYZRZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H6O2.Mg/c2*1-3(2)4(5)6;/h2*1H2,2H3,(H,5,6);.
What are the key properties of CID 131883821?
CID 131883821 has a molecular weight of 196.48 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131883821 is sourced from PubChem (CID 131883821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).