calcium;2,3-dihydroxybutanedioate;hydrate

C4H6CaO7 — CID 161409159

IUPACcalcium;2,3-dihydroxybutanedioate;hydrate
SMILESO.O=C([O-])C(O)C(O)C(=O)[O-].[Ca+2]
InChIInChI=1S/C4H6O6.Ca.H2O/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;1H2/q;+2;/p-2
InChIKeyVVFXBLDLGDHAHR-UHFFFAOYSA-L
MW206.16 g/mol
LogP-6.00
Rot. Bonds3

About calcium;2,3-dihydroxybutanedioate;hydrate

calcium;2,3-dihydroxybutanedioate;hydrate (PubChem CID 161409159) has the molecular formula C4H6CaO7 and a molecular weight of 206.16 g/mol. Its IUPAC name is calcium;2,3-dihydroxybutanedioate;hydrate.

Molecular Properties

Compound Namecalcium;2,3-dihydroxybutanedioate;hydrate
PubChem CID161409159
Molecular FormulaC4H6CaO7
Molecular Weight206.16 g/mol
Exact Mass205.97
IUPAC Namecalcium;2,3-dihydroxybutanedioate;hydrate
SMILESO.O=C([O-])C(O)C(O)C(=O)[O-].[Ca+2]
InChIInChI=1S/C4H6O6.Ca.H2O/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;1H2/q;+2;/p-2
InChIKeyVVFXBLDLGDHAHR-UHFFFAOYSA-L
XLogP-6.00
TPSA152.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 5-6.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze calcium;2,3-dihydroxybutanedioate;hydrate 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

dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate
CID 159194146
calcium;carbonic acid;2,3-dihydroxybutanedioate
CID 158616443
copper;2,3-dihydroxybutanedioate;tetrahydrate
CID 159915205
dibismuth;tris(2,3-dihydroxybutanedioate);hexahydrate
CID 173203823
copper(1+);2,3-dihydroxybutanedioate;hydrate
CID 22034457
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
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 calcium;2,3-dihydroxybutanedioate;hydrate?
The IUPAC name of calcium;2,3-dihydroxybutanedioate;hydrate (CID 161409159) is calcium;2,3-dihydroxybutanedioate;hydrate.
What is the SMILES notation for calcium;2,3-dihydroxybutanedioate;hydrate?
The canonical SMILES for calcium;2,3-dihydroxybutanedioate;hydrate is O.O=C([O-])C(O)C(O)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium;2,3-dihydroxybutanedioate;hydrate?
The InChIKey is VVFXBLDLGDHAHR-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6O6.Ca.H2O/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;1H2/q;+2;/p-2.
What are the key properties of calcium;2,3-dihydroxybutanedioate;hydrate?
calcium;2,3-dihydroxybutanedioate;hydrate has a molecular weight of 206.16 g/mol, XLogP of -6.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2,3-dihydroxybutanedioate;hydrate is sourced from PubChem (CID 161409159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).