calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentahydrate

C10H26CaO17 — CID 175189252

IUPACcalcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentahydrate
SMILESO.O.O.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H8O7.C4H6O5.Ca.5H2O.2H/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-2(4(8)9)1-3(6)7;;;;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,5H,1H2,(H,6,7)(H,8,9);;5*1H2;;/q;;+2;;;;;;2*-1
InChIKeyYTFBEBZBIYLVNG-UHFFFAOYSA-N
MW458.38 g/mol
LogP-6.62
Rot. Bonds8

About calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentahydrate

calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentahydrate (PubChem CID 175189252) has the molecular formula C10H26CaO17 and a molecular weight of 458.38 g/mol. Its IUPAC name is calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentahydrate.

Molecular Properties

Compound Namecalcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentahydrate
PubChem CID175189252
Molecular FormulaC10H26CaO17
Molecular Weight458.38 g/mol
Exact Mass458.08
IUPAC Namecalcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentahydrate
SMILESO.O.O.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H8O7.C4H6O5.Ca.5H2O.2H/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-2(4(8)9)1-3(6)7;;;;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,5H,1H2,(H,6,7)(H,8,9);;5*1H2;;/q;;+2;;;;;;2*-1
InChIKeyYTFBEBZBIYLVNG-UHFFFAOYSA-N
XLogP-6.62
TPSA384.46 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.38
LogP ≤ 5-6.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

potassium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174781455
sodium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173220452
2-hydroxy-1,2,3-Propanetricarboxylic acid calcium salt hydroxybutanedioic acid calcium salt
CID 156595519
2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrochloride
CID 88754608
2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;zinc
CID 173117475
calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 174903110
butane-1,4-diol;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 159081323
carbonic acid;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentane-1,2,3,4,5-pentol
CID 174644385
dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 175537707
dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 174452959
magnesium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;hexahydrate
CID 173498708
lithium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173006490

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentahydrate?
The IUPAC name of calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentahydrate (CID 175189252) is calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentahydrate.
What is the SMILES notation for calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentahydrate?
The canonical SMILES for calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentahydrate is O.O.O.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)C(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentahydrate?
The InChIKey is YTFBEBZBIYLVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C4H6O5.Ca.5H2O.2H/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-2(4(8)9)1-3(6)7;;;;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,5H,1H2,(H,6,7)(H,8,9);;5*1H2;;/q;;+2;;;;;;2*-1.
What are the key properties of calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentahydrate?
calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentahydrate has a molecular weight of 458.38 g/mol, XLogP of -6.62, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentahydrate is sourced from PubChem (CID 175189252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).