magnesium 4-oxidooxycarbonylbenzoate

C8H4MgO5 — CID 22000839

IUPACmagnesium 4-oxidooxycarbonylbenzoate
SMILESO=C([O-])c1ccc(C(=O)O[O-])cc1.[Mg+2]
InChIInChI=1S/C8H6O5.Mg/c9-7(10)5-1-3-6(4-2-5)8(11)13-12;/h1-4,12H,(H,9,10);/q;+2/p-2
InChIKeyPWUKUSUOXOLAAO-UHFFFAOYSA-L
MW204.42 g/mol
LogP-1.90
Rot. Bonds2

About magnesium 4-oxidooxycarbonylbenzoate

magnesium 4-oxidooxycarbonylbenzoate (PubChem CID 22000839) has the molecular formula C8H4MgO5 and a molecular weight of 204.42 g/mol. Its IUPAC name is magnesium 4-oxidooxycarbonylbenzoate.

Molecular Properties

Compound Namemagnesium 4-oxidooxycarbonylbenzoate
PubChem CID22000839
Molecular FormulaC8H4MgO5
Molecular Weight204.42 g/mol
Exact Mass203.99
IUPAC Namemagnesium 4-oxidooxycarbonylbenzoate
SMILESO=C([O-])c1ccc(C(=O)O[O-])cc1.[Mg+2]
InChIInChI=1S/C8H6O5.Mg/c9-7(10)5-1-3-6(4-2-5)8(11)13-12;/h1-4,12H,(H,9,10);/q;+2/p-2
InChIKeyPWUKUSUOXOLAAO-UHFFFAOYSA-L
XLogP-1.90
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.42
LogP ≤ 5-1.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Benzoic Acid
CID 243
Benzoyl Peroxide
CID 7187
Sodium Benzoate
CID 517055
Methyl Benzoate
CID 7150
Terephthalic Acid
CID 7489
Dimethyl terephthalate
CID 8441
P-Toluic Acid
CID 7470
Potassium Benzoate
CID 23661960
Di-(2-ethylhexyl) terephthalate
CID 22932
4-tert-Butylbenzoic acid
CID 7403
tert-Butyl peroxybenzoate
CID 11966
4-Isopropylbenzoic Acid
CID 10820

Frequently Asked Questions

What is the IUPAC name of magnesium 4-oxidooxycarbonylbenzoate?
The IUPAC name of magnesium 4-oxidooxycarbonylbenzoate (CID 22000839) is magnesium 4-oxidooxycarbonylbenzoate.
What is the SMILES notation for magnesium 4-oxidooxycarbonylbenzoate?
The canonical SMILES for magnesium 4-oxidooxycarbonylbenzoate is O=C([O-])c1ccc(C(=O)O[O-])cc1.[Mg+2].
What is the InChIKey of magnesium 4-oxidooxycarbonylbenzoate?
The InChIKey is PWUKUSUOXOLAAO-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H6O5.Mg/c9-7(10)5-1-3-6(4-2-5)8(11)13-12;/h1-4,12H,(H,9,10);/q;+2/p-2.
What are the key properties of magnesium 4-oxidooxycarbonylbenzoate?
magnesium 4-oxidooxycarbonylbenzoate has a molecular weight of 204.42 g/mol, XLogP of -1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 4-oxidooxycarbonylbenzoate is sourced from PubChem (CID 22000839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).