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

C12H16Ni3O14 — CID 90470342

IUPACbis(2-hydroxypropane-1,2,3-tricarboxylic acid);nickel
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Ni].[Ni].[Ni]
InChIInChI=1S/2C6H8O7.3Ni/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);;;
InChIKeyUVLDTNPHKVSSRB-UHFFFAOYSA-N
MW560.33 g/mol
LogP-2.50
Rot. Bonds10

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

bis(2-hydroxypropane-1,2,3-tricarboxylic acid);nickel (PubChem CID 90470342) has the molecular formula C12H16Ni3O14 and a molecular weight of 560.33 g/mol. Its IUPAC name is bis(2-hydroxypropane-1,2,3-tricarboxylic acid);nickel.

Molecular Properties

Compound Namebis(2-hydroxypropane-1,2,3-tricarboxylic acid);nickel
PubChem CID90470342
Molecular FormulaC12H16Ni3O14
Molecular Weight560.33 g/mol
Exact Mass557.86
IUPAC Namebis(2-hydroxypropane-1,2,3-tricarboxylic acid);nickel
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Ni].[Ni].[Ni]
InChIInChI=1S/2C6H8O7.3Ni/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);;;
InChIKeyUVLDTNPHKVSSRB-UHFFFAOYSA-N
XLogP-2.50
TPSA264.26 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.33
LogP ≤ 5-2.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxypropane-1,2,3-tricarboxylic acid);nickel?
The IUPAC name of bis(2-hydroxypropane-1,2,3-tricarboxylic acid);nickel (CID 90470342) is bis(2-hydroxypropane-1,2,3-tricarboxylic acid);nickel.
What is the SMILES notation for bis(2-hydroxypropane-1,2,3-tricarboxylic acid);nickel?
The canonical SMILES for bis(2-hydroxypropane-1,2,3-tricarboxylic acid);nickel is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Ni].[Ni].[Ni].
What is the InChIKey of bis(2-hydroxypropane-1,2,3-tricarboxylic acid);nickel?
The InChIKey is UVLDTNPHKVSSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8O7.3Ni/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);;;.
What are the key properties of bis(2-hydroxypropane-1,2,3-tricarboxylic acid);nickel?
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);nickel has a molecular weight of 560.33 g/mol, XLogP of -2.50, 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);nickel is sourced from PubChem (CID 90470342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).