calcium;carbonic acid;2,3-dihydroxybutanedioate

C5H6CaO9 — CID 158616443

IUPACcalcium;carbonic acid;2,3-dihydroxybutanedioate
SMILESO=C(O)O.O=C([O-])C(O)C(O)C(=O)[O-].[Ca+2]
InChIInChI=1S/C4H6O6.CH2O3.Ca/c5-1(3(7)8)2(6)4(9)10;2-1(3)4;/h1-2,5-6H,(H,7,8)(H,9,10);(H2,2,3,4);/q;;+2/p-2
InChIKeyHXLIPDPINRYGJF-UHFFFAOYSA-L
MW250.17 g/mol
LogP-4.95
Rot. Bonds3

About calcium;carbonic acid;2,3-dihydroxybutanedioate

calcium;carbonic acid;2,3-dihydroxybutanedioate (PubChem CID 158616443) has the molecular formula C5H6CaO9 and a molecular weight of 250.17 g/mol. Its IUPAC name is calcium;carbonic acid;2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namecalcium;carbonic acid;2,3-dihydroxybutanedioate
PubChem CID158616443
Molecular FormulaC5H6CaO9
Molecular Weight250.17 g/mol
Exact Mass249.96
IUPAC Namecalcium;carbonic acid;2,3-dihydroxybutanedioate
SMILESO=C(O)O.O=C([O-])C(O)C(O)C(=O)[O-].[Ca+2]
InChIInChI=1S/C4H6O6.CH2O3.Ca/c5-1(3(7)8)2(6)4(9)10;2-1(3)4;/h1-2,5-6H,(H,7,8)(H,9,10);(H2,2,3,4);/q;;+2/p-2
InChIKeyHXLIPDPINRYGJF-UHFFFAOYSA-L
XLogP-4.95
TPSA178.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 5-4.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate
CID 159194146
calcium;2,3-dihydroxybutanedioate;hydrate
CID 161409159
2,3-dihydroxybutanedioate
CID 19608871
dipotassium;(2R,3S)-2,3-dihydroxybutanedioate
CID 6452017
dibismuth;tris((2R,3R)-2,3-dihydroxybutanedioate)
CID 3080629
2,3-dihydroxybutanedioate;manganese(2+)
CID 22027285
dibismuth;tris(2,3-dihydroxybutanedioate);hexahydrate
CID 173203823
copper;2,3-dihydroxybutanedioate;tetrahydrate
CID 159915205
azanium;2,3-dihydroxybutanedioate;iron(3+)
CID 22027283
magnesium;disodium;2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate
CID 6452716
copper(1+);2,3-dihydroxybutanedioate;hydrate
CID 22034457
sodium;2,3-dihydroxybutanedioate;nickel(2+)
CID 159221608

Frequently Asked Questions

What is the IUPAC name of calcium;carbonic acid;2,3-dihydroxybutanedioate?
The IUPAC name of calcium;carbonic acid;2,3-dihydroxybutanedioate (CID 158616443) is calcium;carbonic acid;2,3-dihydroxybutanedioate.
What is the SMILES notation for calcium;carbonic acid;2,3-dihydroxybutanedioate?
The canonical SMILES for calcium;carbonic acid;2,3-dihydroxybutanedioate is O=C(O)O.O=C([O-])C(O)C(O)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium;carbonic acid;2,3-dihydroxybutanedioate?
The InChIKey is HXLIPDPINRYGJF-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6O6.CH2O3.Ca/c5-1(3(7)8)2(6)4(9)10;2-1(3)4;/h1-2,5-6H,(H,7,8)(H,9,10);(H2,2,3,4);/q;;+2/p-2.
What are the key properties of calcium;carbonic acid;2,3-dihydroxybutanedioate?
calcium;carbonic acid;2,3-dihydroxybutanedioate has a molecular weight of 250.17 g/mol, XLogP of -4.95, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;carbonic acid;2,3-dihydroxybutanedioate is sourced from PubChem (CID 158616443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).