calcium 3-carboxy-2,3-dihydroxypentanedioate

C6H6CaO8 — CID 170914892

IUPACcalcium 3-carboxy-2,3-dihydroxypentanedioate
SMILESO=C([O-])CC(O)(C(=O)O)C(O)C(=O)[O-].[Ca+2]
InChIInChI=1S/C6H8O8.Ca/c7-2(8)1-6(14,5(12)13)3(9)4(10)11;/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13);/q;+2/p-2
InChIKeyBFZQPSFCQNWCIY-UHFFFAOYSA-L
MW246.18 g/mol
LogP-5.33
Rot. Bonds5

About calcium 3-carboxy-2,3-dihydroxypentanedioate

calcium 3-carboxy-2,3-dihydroxypentanedioate (PubChem CID 170914892) has the molecular formula C6H6CaO8 and a molecular weight of 246.18 g/mol. Its IUPAC name is calcium 3-carboxy-2,3-dihydroxypentanedioate.

Molecular Properties

Compound Namecalcium 3-carboxy-2,3-dihydroxypentanedioate
PubChem CID170914892
Molecular FormulaC6H6CaO8
Molecular Weight246.18 g/mol
Exact Mass245.97
IUPAC Namecalcium 3-carboxy-2,3-dihydroxypentanedioate
SMILESO=C([O-])CC(O)(C(=O)O)C(O)C(=O)[O-].[Ca+2]
InChIInChI=1S/C6H8O8.Ca/c7-2(8)1-6(14,5(12)13)3(9)4(10)11;/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13);/q;+2/p-2
InChIKeyBFZQPSFCQNWCIY-UHFFFAOYSA-L
XLogP-5.33
TPSA158.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 5-5.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-carboxy-3,4,5-trihydroxy-5-oxopentanoate;bis(yttrium)
CID 58097663
tripotassium;(1S,2S)-1,2-dihydroxypropane-1,2,3-tricarboxylate
CID 71587862
dicopper;2-aminoacetate;1,2-dihydroxypropane-1,2,3-tricarboxylate
CID 173124553
2-[carboxy(hydroxy)methyl]-2-hydroxybutanedioate
CID 4093067
tripotassium;3-carboxy-2-hydroxy-3-oxidopentanedioate
CID 172638618
dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate
CID 158635145
gallium;3-carboxy-3-hydroxypentanedioate;hydroxide
CID 6711621
2-hydroxy-4-methylpentane-1,2,3-tricarboxylate
CID 22362002
3-carboxy-3-hydroxypentanedioate;strontium-87(2+)
CID 172866726
dizinc bis(2,3-dihydroxy-2-(2-sulfanylethyl)butanedioate)
CID 161154654
calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 161442924
calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride
CID 172823091

Frequently Asked Questions

What is the IUPAC name of calcium 3-carboxy-2,3-dihydroxypentanedioate?
The IUPAC name of calcium 3-carboxy-2,3-dihydroxypentanedioate (CID 170914892) is calcium 3-carboxy-2,3-dihydroxypentanedioate.
What is the SMILES notation for calcium 3-carboxy-2,3-dihydroxypentanedioate?
The canonical SMILES for calcium 3-carboxy-2,3-dihydroxypentanedioate is O=C([O-])CC(O)(C(=O)O)C(O)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium 3-carboxy-2,3-dihydroxypentanedioate?
The InChIKey is BFZQPSFCQNWCIY-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8O8.Ca/c7-2(8)1-6(14,5(12)13)3(9)4(10)11;/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13);/q;+2/p-2.
What are the key properties of calcium 3-carboxy-2,3-dihydroxypentanedioate?
calcium 3-carboxy-2,3-dihydroxypentanedioate has a molecular weight of 246.18 g/mol, XLogP of -5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 3-carboxy-2,3-dihydroxypentanedioate is sourced from PubChem (CID 170914892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).