carboxylatooxycarbonyl carbonate;bis(gadolinium(3+))

C9Gd2O21 — CID 170843196

IUPACcarboxylatooxycarbonyl carbonate;bis(gadolinium(3+))
SMILESO=C([O-])OC(=O)OC(=O)[O-].O=C([O-])OC(=O)OC(=O)[O-].O=C([O-])OC(=O)OC(=O)[O-].[Gd+3].[Gd+3]
InChIInChI=1S/3C3H2O7.2Gd/c3*4-1(5)9-3(8)10-2(6)7;;/h3*(H,4,5)(H,6,7);;/q;;;2*+3/p-6
InChIKeyPTOXYQBZHOLKIB-UHFFFAOYSA-H
MW758.58 g/mol
LogP-6.52
Rot. Bonds

About carboxylatooxycarbonyl carbonate;bis(gadolinium(3+))

carboxylatooxycarbonyl carbonate;bis(gadolinium(3+)) (PubChem CID 170843196) has the molecular formula C9Gd2O21 and a molecular weight of 758.58 g/mol. Its IUPAC name is carboxylatooxycarbonyl carbonate;bis(gadolinium(3+)).

Molecular Properties

Compound Namecarboxylatooxycarbonyl carbonate;bis(gadolinium(3+))
PubChem CID170843196
Molecular FormulaC9Gd2O21
Molecular Weight758.58 g/mol
Exact Mass759.74
IUPAC Namecarboxylatooxycarbonyl carbonate;bis(gadolinium(3+))
SMILESO=C([O-])OC(=O)OC(=O)[O-].O=C([O-])OC(=O)OC(=O)[O-].O=C([O-])OC(=O)OC(=O)[O-].[Gd+3].[Gd+3]
InChIInChI=1S/3C3H2O7.2Gd/c3*4-1(5)9-3(8)10-2(6)7;;/h3*(H,4,5)(H,6,7);;/q;;;2*+3/p-6
InChIKeyPTOXYQBZHOLKIB-UHFFFAOYSA-H
XLogP-6.52
TPSA347.37 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.58
LogP ≤ 5-6.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cesium;potassium;carboxylatooxycarbonyl carbonate
CID 174165319
carboxylato carbonate;thorium(2+)
CID 21149383
carboxylato carbonate;bis(samarium(3+))
CID 160687962
carboxylato carbonate;iron(3+)
CID 172818813
magnesium carboxylato carbonate
CID 87890039
sodium (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 141211109
trisodium;carboxy carbonate;dihydrate
CID 140596091
bis(bismuthanyl) carbonate
CID 173240108
dilithium;2-[2-(carboxylatoformyl)oxy-2-oxoacetyl]oxy-2-oxoacetate
CID 175143066
potassium;gadolinium(3+);dicarbonate
CID 15348000
calcium;ruthenium;carbonate
CID 87309849
europium(3+);gadolinium(3+);tricarbonate
CID 141465916

Frequently Asked Questions

What is the IUPAC name of carboxylatooxycarbonyl carbonate;bis(gadolinium(3+))?
The IUPAC name of carboxylatooxycarbonyl carbonate;bis(gadolinium(3+)) (CID 170843196) is carboxylatooxycarbonyl carbonate;bis(gadolinium(3+)).
What is the SMILES notation for carboxylatooxycarbonyl carbonate;bis(gadolinium(3+))?
The canonical SMILES for carboxylatooxycarbonyl carbonate;bis(gadolinium(3+)) is O=C([O-])OC(=O)OC(=O)[O-].O=C([O-])OC(=O)OC(=O)[O-].O=C([O-])OC(=O)OC(=O)[O-].[Gd+3].[Gd+3].
What is the InChIKey of carboxylatooxycarbonyl carbonate;bis(gadolinium(3+))?
The InChIKey is PTOXYQBZHOLKIB-UHFFFAOYSA-H. The full InChI is InChI=1S/3C3H2O7.2Gd/c3*4-1(5)9-3(8)10-2(6)7;;/h3*(H,4,5)(H,6,7);;/q;;;2*+3/p-6.
What are the key properties of carboxylatooxycarbonyl carbonate;bis(gadolinium(3+))?
carboxylatooxycarbonyl carbonate;bis(gadolinium(3+)) has a molecular weight of 758.58 g/mol, XLogP of -6.52, 0 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for carboxylatooxycarbonyl carbonate;bis(gadolinium(3+)) is sourced from PubChem (CID 170843196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).