2-hydroxy-1,2,3-Propanetricarboxylic acid calcium salt hydroxybutanedioic acid calcium salt

C10H14Ca2O12 — CID 156595519

IUPAC—
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)C(=O)O.[Ca].[Ca]
InChIInChI=1S/C6H8O7.C4H6O5.2Ca/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);;
InChIKeyPWDLDUFTUDQSEG-UHFFFAOYSA-N
MW406.37 g/mol
LogP-3.10
Rot. Bonds8

About 2-hydroxy-1,2,3-Propanetricarboxylic acid calcium salt hydroxybutanedioic acid calcium salt

2-hydroxy-1,2,3-Propanetricarboxylic acid calcium salt hydroxybutanedioic acid calcium salt (PubChem CID 156595519) has the molecular formula C10H14Ca2O12 and a molecular weight of 406.37 g/mol.

Molecular Properties

Compound Name2-hydroxy-1,2,3-Propanetricarboxylic acid calcium salt hydroxybutanedioic acid calcium salt
PubChem CID156595519
Molecular FormulaC10H14Ca2O12
Molecular Weight406.37 g/mol
Exact Mass405.97
IUPAC Name—
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)C(=O)O.[Ca].[Ca]
InChIInChI=1S/C6H8O7.C4H6O5.2Ca/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);;
InChIKeyPWDLDUFTUDQSEG-UHFFFAOYSA-N
XLogP-3.10
TPSA226.96 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.37
LogP ≤ 5-3.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-hydroxy-1,2,3-Propanetricarboxylic acid calcium salt hydroxybutanedioic acid calcium salt with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentahydrate
CID 175189252
butane-1,4-diol;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 159081323
calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 174903110
carbonic acid;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentane-1,2,3,4,5-pentol
CID 174644385
azane;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173214936
(2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 86749178
boric acid;bis(2-hydroxybutanedioic acid)
CID 175869930
2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid
CID 162198171

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1,2,3-Propanetricarboxylic acid calcium salt hydroxybutanedioic acid calcium salt?
The IUPAC name of 2-hydroxy-1,2,3-Propanetricarboxylic acid calcium salt hydroxybutanedioic acid calcium salt (CID 156595519) is not available.
What is the SMILES notation for 2-hydroxy-1,2,3-Propanetricarboxylic acid calcium salt hydroxybutanedioic acid calcium salt?
The canonical SMILES for 2-hydroxy-1,2,3-Propanetricarboxylic acid calcium salt hydroxybutanedioic acid calcium salt is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)C(=O)O.[Ca].[Ca].
What is the InChIKey of 2-hydroxy-1,2,3-Propanetricarboxylic acid calcium salt hydroxybutanedioic acid calcium salt?
The InChIKey is PWDLDUFTUDQSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C4H6O5.2Ca/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);;.
What are the key properties of 2-hydroxy-1,2,3-Propanetricarboxylic acid calcium salt hydroxybutanedioic acid calcium salt?
2-hydroxy-1,2,3-Propanetricarboxylic acid calcium salt hydroxybutanedioic acid calcium salt has a molecular weight of 406.37 g/mol, XLogP of -3.10, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1,2,3-Propanetricarboxylic acid calcium salt hydroxybutanedioic acid calcium salt is sourced from PubChem (CID 156595519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).