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

C14H16O15Zn3 — CID 175506408

IUPACtrizinc;ethanol;bis(2-hydroxypropane-1,2,3-tricarboxylate)
SMILESCCO.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]
InChIInChI=1S/2C6H8O7.C2H6O.3Zn/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-3;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3H,2H2,1H3;;;/q;;;3*+2/p-6
InChIKeyMMKVZWHRXNXRST-UHFFFAOYSA-H
MW620.44 g/mol
LogP-10.51
Rot. Bonds10

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

trizinc;ethanol;bis(2-hydroxypropane-1,2,3-tricarboxylate) (PubChem CID 175506408) has the molecular formula C14H16O15Zn3 and a molecular weight of 620.44 g/mol. Its IUPAC name is trizinc;ethanol;bis(2-hydroxypropane-1,2,3-tricarboxylate).

Molecular Properties

Compound Nametrizinc;ethanol;bis(2-hydroxypropane-1,2,3-tricarboxylate)
PubChem CID175506408
Molecular FormulaC14H16O15Zn3
Molecular Weight620.44 g/mol
Exact Mass615.84
IUPAC Nametrizinc;ethanol;bis(2-hydroxypropane-1,2,3-tricarboxylate)
SMILESCCO.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]
InChIInChI=1S/2C6H8O7.C2H6O.3Zn/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-3;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3H,2H2,1H3;;;/q;;;3*+2/p-6
InChIKeyMMKVZWHRXNXRST-UHFFFAOYSA-H
XLogP-10.51
TPSA301.47 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.44
LogP ≤ 5-10.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

azanium;zinc;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);manganese(2+)
CID 21118477
pentapotassium;2-hydroxypropane-1,2,3-tricarboxylate;diacetate
CID 173491967
tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 90472924
dysprosium(3+);2-hydroxypropane-1,2,3-tricarboxylate
CID 25679
2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 22361291
bis(copper(1+));2-hydroxypropane-1,2,3-tricarboxylate
CID 21120021
azane;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(zirconium(4+))
CID 173362553
dipotassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 15251596
sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate
CID 23509131
sodium;2-hydroxypropane-1,2,3-tricarboxylate;nickel(2+)
CID 172852177
2-hydroxypropane-1,2,3-tricarboxylate;nickel(3+);dihydrate
CID 160518842
nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 172827703

Frequently Asked Questions

What is the IUPAC name of trizinc;ethanol;bis(2-hydroxypropane-1,2,3-tricarboxylate)?
The IUPAC name of trizinc;ethanol;bis(2-hydroxypropane-1,2,3-tricarboxylate) (CID 175506408) is trizinc;ethanol;bis(2-hydroxypropane-1,2,3-tricarboxylate).
What is the SMILES notation for trizinc;ethanol;bis(2-hydroxypropane-1,2,3-tricarboxylate)?
The canonical SMILES for trizinc;ethanol;bis(2-hydroxypropane-1,2,3-tricarboxylate) is CCO.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;ethanol;bis(2-hydroxypropane-1,2,3-tricarboxylate)?
The InChIKey is MMKVZWHRXNXRST-UHFFFAOYSA-H. The full InChI is InChI=1S/2C6H8O7.C2H6O.3Zn/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-3;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3H,2H2,1H3;;;/q;;;3*+2/p-6.
What are the key properties of trizinc;ethanol;bis(2-hydroxypropane-1,2,3-tricarboxylate)?
trizinc;ethanol;bis(2-hydroxypropane-1,2,3-tricarboxylate) has a molecular weight of 620.44 g/mol, XLogP of -10.51, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for trizinc;ethanol;bis(2-hydroxypropane-1,2,3-tricarboxylate) is sourced from PubChem (CID 175506408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).