calcium;2-hydroxybutanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)

C16H20CaO19 — CID 174933323

IUPACcalcium;2-hydroxybutanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C6H8O7.C4H6O5.Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;5-2(4(8)9)1-3(6)7;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,5H,1H2,(H,6,7)(H,8,9);/q;;;+2/p-2
InChIKeyRAQMORZDZLXSNM-UHFFFAOYSA-L
MW556.40 g/mol
LogP-6.64
Rot. Bonds13

About calcium;2-hydroxybutanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)

calcium;2-hydroxybutanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) (PubChem CID 174933323) has the molecular formula C16H20CaO19 and a molecular weight of 556.40 g/mol. Its IUPAC name is calcium;2-hydroxybutanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid).

Molecular Properties

Compound Namecalcium;2-hydroxybutanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
PubChem CID174933323
Molecular FormulaC16H20CaO19
Molecular Weight556.40 g/mol
Exact Mass556.02
IUPAC Namecalcium;2-hydroxybutanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C6H8O7.C4H6O5.Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;5-2(4(8)9)1-3(6)7;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,5H,1H2,(H,6,7)(H,8,9);/q;;;+2/p-2
InChIKeyRAQMORZDZLXSNM-UHFFFAOYSA-L
XLogP-6.64
TPSA364.75 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500556.40
LogP ≤ 5-6.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

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Related Compounds

dicalcium;bis(2-hydroxybutanedioate);2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175313740
calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 161442924
calcium;hydron;bis(2-hydroxybutanedioate)
CID 165411854
2-hydroxypropane-1,2,3-tricarboxylic acid;molybdenum
CID 56836802
diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158907064
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
calcium;hydron;bis(2-hydroxybutanedioate);dihydroxide
CID 162394401
disilver;2-hydroxybutanedioate
CID 14299093
tris(2-hydroxybutanedioate);bis(yttrium(3+))
CID 173103435
disodium;(2S)-2-hydroxybutanedioate
CID 6097189
tris(2-hydroxybutanedioate);bis(terbium(3+))
CID 173160363
cadmium(2+);2-hydroxybutanedioate
CID 87607349

Frequently Asked Questions

What is the IUPAC name of calcium;2-hydroxybutanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
The IUPAC name of calcium;2-hydroxybutanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) (CID 174933323) is calcium;2-hydroxybutanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid).
What is the SMILES notation for calcium;2-hydroxybutanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
The canonical SMILES for calcium;2-hydroxybutanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium;2-hydroxybutanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
The InChIKey is RAQMORZDZLXSNM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H8O7.C4H6O5.Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;5-2(4(8)9)1-3(6)7;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,5H,1H2,(H,6,7)(H,8,9);/q;;;+2/p-2.
What are the key properties of calcium;2-hydroxybutanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
calcium;2-hydroxybutanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) has a molecular weight of 556.40 g/mol, XLogP of -6.64, 13 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-hydroxybutanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) is sourced from PubChem (CID 174933323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).