dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate

C8H16Ca2O16 — CID 159194146

IUPACdicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate
SMILESO.O.O.O.O=C([O-])C(O)C(O)C(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-].[Ca+2].[Ca+2]
InChIInChI=1S/2C4H6O6.2Ca.4H2O/c2*5-1(3(7)8)2(6)4(9)10;;;;;;/h2*1-2,5-6H,(H,7,8)(H,9,10);;;4*1H2/q;;2*+2;;;;/p-4
InChIKeyKOLJGYUWZGHEDH-UHFFFAOYSA-J
MW448.36 g/mol
LogP-13.64
Rot. Bonds6

About dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate

dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate (PubChem CID 159194146) has the molecular formula C8H16Ca2O16 and a molecular weight of 448.36 g/mol. Its IUPAC name is dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate.

Molecular Properties

Compound Namedicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate
PubChem CID159194146
Molecular FormulaC8H16Ca2O16
Molecular Weight448.36 g/mol
Exact Mass447.97
IUPAC Namedicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate
SMILESO.O.O.O.O=C([O-])C(O)C(O)C(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-].[Ca+2].[Ca+2]
InChIInChI=1S/2C4H6O6.2Ca.4H2O/c2*5-1(3(7)8)2(6)4(9)10;;;;;;/h2*1-2,5-6H,(H,7,8)(H,9,10);;;4*1H2/q;;2*+2;;;;/p-4
InChIKeyKOLJGYUWZGHEDH-UHFFFAOYSA-J
XLogP-13.64
TPSA367.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 5-13.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

calcium;2,3-dihydroxybutanedioate;hydrate
CID 161409159
copper(1+);2,3-dihydroxybutanedioate;hydrate
CID 22034457
calcium;carbonic acid;2,3-dihydroxybutanedioate
CID 158616443
copper;2,3-dihydroxybutanedioate;tetrahydrate
CID 159915205
dibismuth;tris(2,3-dihydroxybutanedioate);hexahydrate
CID 173203823
2,3-dihydroxybutanedioate
CID 19608871
dibismuth;tris((2R,3R)-2,3-dihydroxybutanedioate)
CID 3080629
2,3-dihydroxybutanedioate;manganese(2+)
CID 22027285
dipotassium;(2R,3S)-2,3-dihydroxybutanedioate
CID 6452017
azanium;2,3-dihydroxybutanedioate;iron(3+)
CID 22027283
magnesium;disodium;2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate
CID 6452716
sodium;2,3-dihydroxybutanedioate;nickel(2+)
CID 159221608

Frequently Asked Questions

What is the IUPAC name of dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate?
The IUPAC name of dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate (CID 159194146) is dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate.
What is the SMILES notation for dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate?
The canonical SMILES for dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate is O.O.O.O.O=C([O-])C(O)C(O)C(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-].[Ca+2].[Ca+2].
What is the InChIKey of dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate?
The InChIKey is KOLJGYUWZGHEDH-UHFFFAOYSA-J. The full InChI is InChI=1S/2C4H6O6.2Ca.4H2O/c2*5-1(3(7)8)2(6)4(9)10;;;;;;/h2*1-2,5-6H,(H,7,8)(H,9,10);;;4*1H2/q;;2*+2;;;;/p-4.
What are the key properties of dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate?
dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate has a molecular weight of 448.36 g/mol, XLogP of -13.64, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate is sourced from PubChem (CID 159194146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).