tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate

C18H28O23 — CID 172729585

IUPACtris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
SMILESO.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/3C6H8O7.2H2O/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H2
InChIKeyHPNMHDXAOOFPHH-UHFFFAOYSA-N
MW612.40 g/mol
LogP-5.39
Rot. Bonds15

About tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate

tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate (PubChem CID 172729585) has the molecular formula C18H28O23 and a molecular weight of 612.40 g/mol. Its IUPAC name is tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate.

Molecular Properties

Compound Nametris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
PubChem CID172729585
Molecular FormulaC18H28O23
Molecular Weight612.40 g/mol
Exact Mass612.10
IUPAC Nametris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
SMILESO.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/3C6H8O7.2H2O/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H2
InChIKeyHPNMHDXAOOFPHH-UHFFFAOYSA-N
XLogP-5.39
TPSA459.39 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.40
LogP ≤ 5-5.39
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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Related Compounds

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
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate
CID 174885408
CID 158985264
CID 158985264
2-hydroxypropane-1,2,3-tricarboxylic acid;nickel;trihydrate
CID 155387795
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 tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate?
The IUPAC name of tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate (CID 172729585) is tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate.
What is the SMILES notation for tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate?
The canonical SMILES for tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate is O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate?
The InChIKey is HPNMHDXAOOFPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H8O7.2H2O/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H2.
What are the key properties of tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate?
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate has a molecular weight of 612.40 g/mol, XLogP of -5.39, 15 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate is sourced from PubChem (CID 172729585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).