CID 156787534

C12H12Mg3O16 — CID 156787534

IUPAC—
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Mg+2].[Mg+2].[Mg+2].[O-]O
InChIInChI=1S/2C6H8O7.3Mg.H2O2/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;1-2/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;1-2H/q;;3*+2;/p-6
InChIKeyKGLALTYIETWJJI-UHFFFAOYSA-H
MW485.13 g/mol
LogP-11.49
Rot. Bonds10

About CID 156787534

CID 156787534 (PubChem CID 156787534) has the molecular formula C12H12Mg3O16 and a molecular weight of 485.13 g/mol.

Molecular Properties

Compound NameCID 156787534
PubChem CID156787534
Molecular FormulaC12H12Mg3O16
Molecular Weight485.13 g/mol
Exact Mass483.97
IUPAC Name—
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Mg+2].[Mg+2].[Mg+2].[O-]O
InChIInChI=1S/2C6H8O7.3Mg.H2O2/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;1-2/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;1-2H/q;;3*+2;/p-6
InChIKeyKGLALTYIETWJJI-UHFFFAOYSA-H
XLogP-11.49
TPSA321.70 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.13
LogP ≤ 5-11.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 156787534?
The IUPAC name of CID 156787534 (CID 156787534) is not available.
What is the SMILES notation for CID 156787534?
The canonical SMILES for CID 156787534 is O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Mg+2].[Mg+2].[Mg+2].[O-]O.
What is the InChIKey of CID 156787534?
The InChIKey is KGLALTYIETWJJI-UHFFFAOYSA-H. The full InChI is InChI=1S/2C6H8O7.3Mg.H2O2/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;1-2/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;1-2H/q;;3*+2;/p-6.
What are the key properties of CID 156787534?
CID 156787534 has a molecular weight of 485.13 g/mol, XLogP of -11.49, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156787534 is sourced from PubChem (CID 156787534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).