magnesium 3-carbonoperoxoylpentanedioate

C6H6MgO7 — CID 175980347

IUPACmagnesium 3-carbonoperoxoylpentanedioate
SMILESO=C([O-])CC(CC(=O)[O-])C(=O)OO.[Mg+2]
InChIInChI=1S/C6H8O7.Mg/c7-4(8)1-3(2-5(9)10)6(11)13-12;/h3,12H,1-2H2,(H,7,8)(H,9,10);/q;+2/p-2
InChIKeyINTVIKRNXNJTAW-UHFFFAOYSA-L
MW214.41 g/mol
LogP-3.48
Rot. Bonds5

About magnesium 3-carbonoperoxoylpentanedioate

magnesium 3-carbonoperoxoylpentanedioate (PubChem CID 175980347) has the molecular formula C6H6MgO7 and a molecular weight of 214.41 g/mol. Its IUPAC name is magnesium 3-carbonoperoxoylpentanedioate.

Molecular Properties

Compound Namemagnesium 3-carbonoperoxoylpentanedioate
PubChem CID175980347
Molecular FormulaC6H6MgO7
Molecular Weight214.41 g/mol
Exact Mass214.00
IUPAC Namemagnesium 3-carbonoperoxoylpentanedioate
SMILESO=C([O-])CC(CC(=O)[O-])C(=O)OO.[Mg+2]
InChIInChI=1S/C6H8O7.Mg/c7-4(8)1-3(2-5(9)10)6(11)13-12;/h3,12H,1-2H2,(H,7,8)(H,9,10);/q;+2/p-2
InChIKeyINTVIKRNXNJTAW-UHFFFAOYSA-L
XLogP-3.48
TPSA126.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.41
LogP ≤ 5-3.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

gallium propane-1,2,3-tricarboxylate
CID 175397549
magnesium;bis(2-aminobutanedioate);hydron
CID 78170001
magnesium;dipotassium;bis((2S)-2-aminobutanedioate)
CID 12049086
calcium;magnesium;(2R)-2-aminobutanedioate;(2S)-2-aminobutanedioate
CID 140602404
magnesium;2-aminobutanedioate;hydrochloride
CID 13372672
(2R)-butane-1,2,4-tricarboxylate
CID 6992751
dipotassium;2-ethylbutanedioate
CID 172823194
(2S)-butane-1,2,4-tricarboxylate
CID 7000096
disodium bis(3-hydroxybutanoate)
CID 140970617
2-aminobutanedioate
CID 4519554
potassium (3R)-3-hydroxybutanoate
CID 23704427
2-ethylpentaneperoxoic acid
CID 178072085

Frequently Asked Questions

What is the IUPAC name of magnesium 3-carbonoperoxoylpentanedioate?
The IUPAC name of magnesium 3-carbonoperoxoylpentanedioate (CID 175980347) is magnesium 3-carbonoperoxoylpentanedioate.
What is the SMILES notation for magnesium 3-carbonoperoxoylpentanedioate?
The canonical SMILES for magnesium 3-carbonoperoxoylpentanedioate is O=C([O-])CC(CC(=O)[O-])C(=O)OO.[Mg+2].
What is the InChIKey of magnesium 3-carbonoperoxoylpentanedioate?
The InChIKey is INTVIKRNXNJTAW-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8O7.Mg/c7-4(8)1-3(2-5(9)10)6(11)13-12;/h3,12H,1-2H2,(H,7,8)(H,9,10);/q;+2/p-2.
What are the key properties of magnesium 3-carbonoperoxoylpentanedioate?
magnesium 3-carbonoperoxoylpentanedioate has a molecular weight of 214.41 g/mol, XLogP of -3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 3-carbonoperoxoylpentanedioate is sourced from PubChem (CID 175980347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).