CID 172843840

C3H4MgO2 — CID 172843840

IUPAC—
SMILESO=CCC=O.[Mg]
InChIInChI=1S/C3H4O2.Mg/c4-2-1-3-5;/h2-3H,1H2;
InChIKeyXDOCKYACOWXTGO-UHFFFAOYSA-N
MW96.37 g/mol
LogP-0.61
Rot. Bonds2

About CID 172843840

CID 172843840 (PubChem CID 172843840) has the molecular formula C3H4MgO2 and a molecular weight of 96.37 g/mol.

Molecular Properties

Compound NameCID 172843840
PubChem CID172843840
Molecular FormulaC3H4MgO2
Molecular Weight96.37 g/mol
Exact Mass96.01
IUPAC Name—
SMILESO=CCC=O.[Mg]
InChIInChI=1S/C3H4O2.Mg/c4-2-1-3-5;/h2-3H,1H2;
InChIKeyXDOCKYACOWXTGO-UHFFFAOYSA-N
XLogP-0.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.37
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 172843840?
The IUPAC name of CID 172843840 (CID 172843840) is not available.
What is the SMILES notation for CID 172843840?
The canonical SMILES for CID 172843840 is O=CCC=O.[Mg].
What is the InChIKey of CID 172843840?
The InChIKey is XDOCKYACOWXTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2.Mg/c4-2-1-3-5;/h2-3H,1H2;.
What are the key properties of CID 172843840?
CID 172843840 has a molecular weight of 96.37 g/mol, XLogP of -0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172843840 is sourced from PubChem (CID 172843840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).