CID 87070575

C4H6MgO2 — CID 87070575

IUPAC—
SMILESC=C(C)C(=O)O.[Mg]
InChIInChI=1S/C4H6O2.Mg/c1-3(2)4(5)6;/h1H2,2H3,(H,5,6);
InChIKeyZZVWUSFLTZMRIJ-UHFFFAOYSA-N
MW110.39 g/mol
LogP0.27
Rot. Bonds1

About CID 87070575

CID 87070575 (PubChem CID 87070575) has the molecular formula C4H6MgO2 and a molecular weight of 110.39 g/mol.

Molecular Properties

Compound NameCID 87070575
PubChem CID87070575
Molecular FormulaC4H6MgO2
Molecular Weight110.39 g/mol
Exact Mass110.02
IUPAC Name—
SMILESC=C(C)C(=O)O.[Mg]
InChIInChI=1S/C4H6O2.Mg/c1-3(2)4(5)6;/h1H2,2H3,(H,5,6);
InChIKeyZZVWUSFLTZMRIJ-UHFFFAOYSA-N
XLogP0.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.39
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87070575?
The IUPAC name of CID 87070575 (CID 87070575) is not available.
What is the SMILES notation for CID 87070575?
The canonical SMILES for CID 87070575 is C=C(C)C(=O)O.[Mg].
What is the InChIKey of CID 87070575?
The InChIKey is ZZVWUSFLTZMRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.Mg/c1-3(2)4(5)6;/h1H2,2H3,(H,5,6);.
What are the key properties of CID 87070575?
CID 87070575 has a molecular weight of 110.39 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87070575 is sourced from PubChem (CID 87070575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).