trizinc bis(2-hydroxypropane-1,2,3-tricarboxylate)

C12H10O14Zn3 — CID 11023

IUPACtrizinc bis(2-hydroxypropane-1,2,3-tricarboxylate)
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/2C6H8O7.3Zn/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
InChIKeyWGIWBXUNRXCYRA-UHFFFAOYSA-H
MW574.37 g/mol
LogP-10.51
Rot. Bonds10

About trizinc bis(2-hydroxypropane-1,2,3-tricarboxylate)

trizinc bis(2-hydroxypropane-1,2,3-tricarboxylate) (PubChem CID 11023) has the molecular formula C12H10O14Zn3 and a molecular weight of 574.37 g/mol. Its IUPAC name is trizinc bis(2-hydroxypropane-1,2,3-tricarboxylate).

Molecular Properties

Compound Nametrizinc bis(2-hydroxypropane-1,2,3-tricarboxylate)
PubChem CID11023
Molecular FormulaC12H10O14Zn3
Molecular Weight574.37 g/mol
Exact Mass569.79
IUPAC Nametrizinc bis(2-hydroxypropane-1,2,3-tricarboxylate)
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/2C6H8O7.3Zn/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
InChIKeyWGIWBXUNRXCYRA-UHFFFAOYSA-H
XLogP-10.51
TPSA281.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.37
LogP ≤ 5-10.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Citric Acid
CID 311
Trisodium citrate
CID 6224
Ferric citrate
CID 61300
Potassium Citrate
CID 2735208
Lithium Citrate
CID 13520
Tripotassium citrate
CID 13344
Citrate
CID 31348
Ferric Ammonium Citrate
CID 118984355
Manganese Citrate
CID 9937209
2-Methylcitric acid
CID 515
Tricalcium Citrate
CID 13136
Trimagnesium dicitrate
CID 6099959

Frequently Asked Questions

What is the IUPAC name of trizinc bis(2-hydroxypropane-1,2,3-tricarboxylate)?
The IUPAC name of trizinc bis(2-hydroxypropane-1,2,3-tricarboxylate) (CID 11023) is trizinc bis(2-hydroxypropane-1,2,3-tricarboxylate).
What is the SMILES notation for trizinc bis(2-hydroxypropane-1,2,3-tricarboxylate)?
The canonical SMILES for trizinc bis(2-hydroxypropane-1,2,3-tricarboxylate) is O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of trizinc bis(2-hydroxypropane-1,2,3-tricarboxylate)?
The InChIKey is WGIWBXUNRXCYRA-UHFFFAOYSA-H. The full InChI is InChI=1S/2C6H8O7.3Zn/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6.
What are the key properties of trizinc bis(2-hydroxypropane-1,2,3-tricarboxylate)?
trizinc bis(2-hydroxypropane-1,2,3-tricarboxylate) has a molecular weight of 574.37 g/mol, XLogP of -10.51, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for trizinc bis(2-hydroxypropane-1,2,3-tricarboxylate) is sourced from PubChem (CID 11023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).