calcium;hydron;bis(2-hydroxybutanedioate);dihydroxide

C8H12CaO12-2 — CID 162394401

IUPACcalcium;hydron;bis(2-hydroxybutanedioate);dihydroxide
SMILESO=C([O-])CC(O)C(=O)[O-].O=C([O-])CC(O)C(=O)[O-].[Ca+2].[H+].[H+].[OH-].[OH-]
InChIInChI=1S/2C4H6O5.Ca.2H2O/c2*5-2(4(8)9)1-3(6)7;;;/h2*2,5H,1H2,(H,6,7)(H,8,9);;2*1H2/q;;+2;;/p-4
InChIKeySYIGWUINPRZDLA-UHFFFAOYSA-J
MW340.25 g/mol
LogP-8.03
Rot. Bonds6

About calcium;hydron;bis(2-hydroxybutanedioate);dihydroxide

calcium;hydron;bis(2-hydroxybutanedioate);dihydroxide (PubChem CID 162394401) has the molecular formula C8H12CaO12-2 and a molecular weight of 340.25 g/mol. Its IUPAC name is calcium;hydron;bis(2-hydroxybutanedioate);dihydroxide.

Molecular Properties

Compound Namecalcium;hydron;bis(2-hydroxybutanedioate);dihydroxide
PubChem CID162394401
Molecular FormulaC8H12CaO12-2
Molecular Weight340.25 g/mol
Exact Mass340.00
IUPAC Namecalcium;hydron;bis(2-hydroxybutanedioate);dihydroxide
SMILESO=C([O-])CC(O)C(=O)[O-].O=C([O-])CC(O)C(=O)[O-].[Ca+2].[H+].[H+].[OH-].[OH-]
InChIInChI=1S/2C4H6O5.Ca.2H2O/c2*5-2(4(8)9)1-3(6)7;;;/h2*2,5H,1H2,(H,6,7)(H,8,9);;2*1H2/q;;+2;;/p-4
InChIKeySYIGWUINPRZDLA-UHFFFAOYSA-J
XLogP-8.03
TPSA260.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.25
LogP ≤ 5-8.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

calcium;hydron;bis(2-hydroxybutanedioate)
CID 165411854
tris(2-hydroxybutanedioate);bis(yttrium(3+))
CID 173103435
disilver;2-hydroxybutanedioate
CID 14299093
disodium;(2S)-2-hydroxybutanedioate
CID 6097189
tris(2-hydroxybutanedioate);bis(terbium(3+))
CID 173160363
cadmium(2+);2-hydroxybutanedioate
CID 87607349
azanium;sodium;(2S)-2-hydroxybutanedioate
CID 141157633
2-hydroxybutanedioate;oxozirconium(2+)
CID 87184139
sodium;2-hydroxybutanedioate;dihydrate
CID 22761792
disodium;2,3-dihydroxybutanedioic acid;2-hydroxybutanedioate
CID 175410241
dicalcium;bis(2-hydroxybutanedioate);2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175313740
calcium;2-hydroxybutanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 174933323

Frequently Asked Questions

What is the IUPAC name of calcium;hydron;bis(2-hydroxybutanedioate);dihydroxide?
The IUPAC name of calcium;hydron;bis(2-hydroxybutanedioate);dihydroxide (CID 162394401) is calcium;hydron;bis(2-hydroxybutanedioate);dihydroxide.
What is the SMILES notation for calcium;hydron;bis(2-hydroxybutanedioate);dihydroxide?
The canonical SMILES for calcium;hydron;bis(2-hydroxybutanedioate);dihydroxide is O=C([O-])CC(O)C(=O)[O-].O=C([O-])CC(O)C(=O)[O-].[Ca+2].[H+].[H+].[OH-].[OH-].
What is the InChIKey of calcium;hydron;bis(2-hydroxybutanedioate);dihydroxide?
The InChIKey is SYIGWUINPRZDLA-UHFFFAOYSA-J. The full InChI is InChI=1S/2C4H6O5.Ca.2H2O/c2*5-2(4(8)9)1-3(6)7;;;/h2*2,5H,1H2,(H,6,7)(H,8,9);;2*1H2/q;;+2;;/p-4.
What are the key properties of calcium;hydron;bis(2-hydroxybutanedioate);dihydroxide?
calcium;hydron;bis(2-hydroxybutanedioate);dihydroxide has a molecular weight of 340.25 g/mol, XLogP of -8.03, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydron;bis(2-hydroxybutanedioate);dihydroxide is sourced from PubChem (CID 162394401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).