bis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate

C12H22O17Zn2 — CID 174885408

IUPACbis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate
SMILESO.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Zn].[Zn]
InChIInChI=1S/2C6H8O7.3H2O.2Zn/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);3*1H2;;
InChIKeyTYCMMZAKNRIBSA-UHFFFAOYSA-N
MW569.07 g/mol
LogP-4.98
Rot. Bonds10

About bis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate

bis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate (PubChem CID 174885408) has the molecular formula C12H22O17Zn2 and a molecular weight of 569.07 g/mol. Its IUPAC name is bis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate.

Molecular Properties

Compound Namebis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate
PubChem CID174885408
Molecular FormulaC12H22O17Zn2
Molecular Weight569.07 g/mol
Exact Mass565.94
IUPAC Namebis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate
SMILESO.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Zn].[Zn]
InChIInChI=1S/2C6H8O7.3H2O.2Zn/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);3*1H2;;
InChIKeyTYCMMZAKNRIBSA-UHFFFAOYSA-N
XLogP-4.98
TPSA358.76 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.07
LogP ≤ 5-4.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
cobalt;2-hydroxypropane-1,2,3-tricarboxylic acid;dihydrate
CID 159047889
CID 131842539
CID 131842539
2-hydroxypropane-1,2,3-tricarboxylic acid;nickel;trihydrate
CID 155387795
CID 158985264
CID 158985264
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;trihydrate
CID 175162796
lithium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173006490
sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate
CID 173006501
trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 173025138
lithium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 173006483
potassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;dihydrate
CID 173006482

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate?
The IUPAC name of bis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate (CID 174885408) is bis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate.
What is the SMILES notation for bis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate?
The canonical SMILES for bis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate is O.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Zn].[Zn].
What is the InChIKey of bis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate?
The InChIKey is TYCMMZAKNRIBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8O7.3H2O.2Zn/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);3*1H2;;.
What are the key properties of bis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate?
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate has a molecular weight of 569.07 g/mol, XLogP of -4.98, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate is sourced from PubChem (CID 174885408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).