calcium 2,2,3-trihydroxypentanedioate

C5H6CaO7 — CID 18704349

IUPACcalcium 2,2,3-trihydroxypentanedioate
SMILESO=C([O-])CC(O)C(O)(O)C(=O)[O-].[Ca+2]
InChIInChI=1S/C5H8O7.Ca/c6-2(1-3(7)8)5(11,12)4(9)10;/h2,6,11-12H,1H2,(H,7,8)(H,9,10);/q;+2/p-2
InChIKeyVUJZISGVRIYTIL-UHFFFAOYSA-L
MW218.17 g/mol
LogP-5.46
Rot. Bonds4

About calcium 2,2,3-trihydroxypentanedioate

calcium 2,2,3-trihydroxypentanedioate (PubChem CID 18704349) has the molecular formula C5H6CaO7 and a molecular weight of 218.17 g/mol. Its IUPAC name is calcium 2,2,3-trihydroxypentanedioate.

Molecular Properties

Compound Namecalcium 2,2,3-trihydroxypentanedioate
PubChem CID18704349
Molecular FormulaC5H6CaO7
Molecular Weight218.17 g/mol
Exact Mass217.97
IUPAC Namecalcium 2,2,3-trihydroxypentanedioate
SMILESO=C([O-])CC(O)C(O)(O)C(=O)[O-].[Ca+2]
InChIInChI=1S/C5H8O7.Ca/c6-2(1-3(7)8)5(11,12)4(9)10;/h2,6,11-12H,1H2,(H,7,8)(H,9,10);/q;+2/p-2
InChIKeyVUJZISGVRIYTIL-UHFFFAOYSA-L
XLogP-5.46
TPSA140.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 5-5.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

lithium (3R)-3,5-dihydroxy-4,4-dimethylpentanoate
CID 23703538
calcium;hydride;2,2,3-trihydroxypentanedioic acid
CID 174353561
calcium;hydron;bis(2-hydroxybutanedioate)
CID 165411854
calcium;2-aminobutanedioate;hydrochloride
CID 19880069
calcium;magnesium;(2R)-2-aminobutanedioate;(2S)-2-aminobutanedioate
CID 140602404
calcium;(2S)-2-aminobutanedioate;trihydrate
CID 139890017
calcium;hydron;bis(2-hydroxybutanedioate);dihydroxide
CID 162394401
calcium bis(3-methylbutanoate)
CID 6453767
cadmium(2+);2-hydroxybutanedioate
CID 87607349
potassium (3R)-3-hydroxybutanoate
CID 23704427
disilver;2-hydroxybutanedioate
CID 14299093
tris(2-hydroxybutanedioate);bis(yttrium(3+))
CID 173103435

Frequently Asked Questions

What is the IUPAC name of calcium 2,2,3-trihydroxypentanedioate?
The IUPAC name of calcium 2,2,3-trihydroxypentanedioate (CID 18704349) is calcium 2,2,3-trihydroxypentanedioate.
What is the SMILES notation for calcium 2,2,3-trihydroxypentanedioate?
The canonical SMILES for calcium 2,2,3-trihydroxypentanedioate is O=C([O-])CC(O)C(O)(O)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium 2,2,3-trihydroxypentanedioate?
The InChIKey is VUJZISGVRIYTIL-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H8O7.Ca/c6-2(1-3(7)8)5(11,12)4(9)10;/h2,6,11-12H,1H2,(H,7,8)(H,9,10);/q;+2/p-2.
What are the key properties of calcium 2,2,3-trihydroxypentanedioate?
calcium 2,2,3-trihydroxypentanedioate has a molecular weight of 218.17 g/mol, XLogP of -5.46, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2,2,3-trihydroxypentanedioate is sourced from PubChem (CID 18704349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).