calcium;hydron;bis(2-hydroxybutanedioate)

C8H10CaO10 — CID 165411854

IUPACcalcium;hydron;bis(2-hydroxybutanedioate)
SMILESO=C([O-])CC(O)C(=O)[O-].O=C([O-])CC(O)C(=O)[O-].[Ca+2].[H+].[H+]
InChIInChI=1S/2C4H6O5.Ca/c2*5-2(4(8)9)1-3(6)7;/h2*2,5H,1H2,(H,6,7)(H,8,9);/q;;+2/p-2
InChIKeyNVGFAQTYFPBKGP-UHFFFAOYSA-L
MW306.24 g/mol
LogP-7.68
Rot. Bonds6

About calcium;hydron;bis(2-hydroxybutanedioate)

calcium;hydron;bis(2-hydroxybutanedioate) (PubChem CID 165411854) has the molecular formula C8H10CaO10 and a molecular weight of 306.24 g/mol. Its IUPAC name is calcium;hydron;bis(2-hydroxybutanedioate).

Molecular Properties

Compound Namecalcium;hydron;bis(2-hydroxybutanedioate)
PubChem CID165411854
Molecular FormulaC8H10CaO10
Molecular Weight306.24 g/mol
Exact Mass305.99
IUPAC Namecalcium;hydron;bis(2-hydroxybutanedioate)
SMILESO=C([O-])CC(O)C(=O)[O-].O=C([O-])CC(O)C(=O)[O-].[Ca+2].[H+].[H+]
InChIInChI=1S/2C4H6O5.Ca/c2*5-2(4(8)9)1-3(6)7;/h2*2,5H,1H2,(H,6,7)(H,8,9);/q;;+2/p-2
InChIKeyNVGFAQTYFPBKGP-UHFFFAOYSA-L
XLogP-7.68
TPSA200.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 5-7.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

calcium;hydron;bis(2-hydroxybutanedioate);dihydroxide
CID 162394401
disilver;2-hydroxybutanedioate
CID 14299093
tris(2-hydroxybutanedioate);bis(yttrium(3+))
CID 173103435
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)?
The IUPAC name of calcium;hydron;bis(2-hydroxybutanedioate) (CID 165411854) is calcium;hydron;bis(2-hydroxybutanedioate).
What is the SMILES notation for calcium;hydron;bis(2-hydroxybutanedioate)?
The canonical SMILES for calcium;hydron;bis(2-hydroxybutanedioate) is O=C([O-])CC(O)C(=O)[O-].O=C([O-])CC(O)C(=O)[O-].[Ca+2].[H+].[H+].
What is the InChIKey of calcium;hydron;bis(2-hydroxybutanedioate)?
The InChIKey is NVGFAQTYFPBKGP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H6O5.Ca/c2*5-2(4(8)9)1-3(6)7;/h2*2,5H,1H2,(H,6,7)(H,8,9);/q;;+2/p-2.
What are the key properties of calcium;hydron;bis(2-hydroxybutanedioate)?
calcium;hydron;bis(2-hydroxybutanedioate) has a molecular weight of 306.24 g/mol, XLogP of -7.68, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydron;bis(2-hydroxybutanedioate) is sourced from PubChem (CID 165411854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).