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

C14H16Ca2O17 — CID 175313740

IUPACdicalcium;bis(2-hydroxybutanedioate);2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)C(=O)[O-].O=C([O-])CC(O)C(=O)[O-].[Ca+2].[Ca+2]
InChIInChI=1S/C6H8O7.2C4H6O5.2Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;2*5-2(4(8)9)1-3(6)7;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*2,5H,1H2,(H,6,7)(H,8,9);;/q;;;2*+2/p-4
InChIKeyDFWZROFZMUIMTD-UHFFFAOYSA-J
MW536.42 g/mol
LogP-9.54
Rot. Bonds11

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

dicalcium;bis(2-hydroxybutanedioate);2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 175313740) has the molecular formula C14H16Ca2O17 and a molecular weight of 536.42 g/mol. Its IUPAC name is dicalcium;bis(2-hydroxybutanedioate);2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namedicalcium;bis(2-hydroxybutanedioate);2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID175313740
Molecular FormulaC14H16Ca2O17
Molecular Weight536.42 g/mol
Exact Mass535.96
IUPAC Namedicalcium;bis(2-hydroxybutanedioate);2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)C(=O)[O-].O=C([O-])CC(O)C(=O)[O-].[Ca+2].[Ca+2]
InChIInChI=1S/C6H8O7.2C4H6O5.2Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;2*5-2(4(8)9)1-3(6)7;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*2,5H,1H2,(H,6,7)(H,8,9);;/q;;;2*+2/p-4
InChIKeyDFWZROFZMUIMTD-UHFFFAOYSA-J
XLogP-9.54
TPSA333.11 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.42
LogP ≤ 5-9.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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Related Compounds

calcium;2-hydroxybutanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 174933323
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 dicalcium;bis(2-hydroxybutanedioate);2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of dicalcium;bis(2-hydroxybutanedioate);2-hydroxypropane-1,2,3-tricarboxylic acid (CID 175313740) is dicalcium;bis(2-hydroxybutanedioate);2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for dicalcium;bis(2-hydroxybutanedioate);2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for dicalcium;bis(2-hydroxybutanedioate);2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)C(=O)[O-].O=C([O-])CC(O)C(=O)[O-].[Ca+2].[Ca+2].
What is the InChIKey of dicalcium;bis(2-hydroxybutanedioate);2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is DFWZROFZMUIMTD-UHFFFAOYSA-J. The full InChI is InChI=1S/C6H8O7.2C4H6O5.2Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;2*5-2(4(8)9)1-3(6)7;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*2,5H,1H2,(H,6,7)(H,8,9);;/q;;;2*+2/p-4.
What are the key properties of dicalcium;bis(2-hydroxybutanedioate);2-hydroxypropane-1,2,3-tricarboxylic acid?
dicalcium;bis(2-hydroxybutanedioate);2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 536.42 g/mol, XLogP of -9.54, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;bis(2-hydroxybutanedioate);2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175313740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).