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

C18H22CaO21 — CID 161442924

IUPACcalcium;3-carboxy-3-hydroxypentanedioate;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)(CC(=O)[O-])C(=O)O.[Ca+2]
InChIInChI=1S/3C6H8O7.Ca/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;;+2/p-2
InChIKeyVZNDIZRSZVVIEP-UHFFFAOYSA-L
MW614.43 g/mol
LogP-6.80
Rot. Bonds15

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

calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) (PubChem CID 161442924) has the molecular formula C18H22CaO21 and a molecular weight of 614.43 g/mol. Its IUPAC name is calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid).

Molecular Properties

Compound Namecalcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
PubChem CID161442924
Molecular FormulaC18H22CaO21
Molecular Weight614.43 g/mol
Exact Mass614.03
IUPAC Namecalcium;3-carboxy-3-hydroxypentanedioate;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)(CC(=O)[O-])C(=O)O.[Ca+2]
InChIInChI=1S/3C6H8O7.Ca/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;;+2/p-2
InChIKeyVZNDIZRSZVVIEP-UHFFFAOYSA-L
XLogP-6.80
TPSA402.05 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.43
LogP ≤ 5-6.80
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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Related Compounds

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
potassium;carbonic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 158416399
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173301811
dicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate
CID 174594443
diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate
CID 176896152
dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate
CID 158635145
disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride
CID 159592438
sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 173271021
3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)
CID 158572347
trizinc;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 173326194
3-carboxy-3-hydroxypentanedioate;strontium-87(2+)
CID 172866726

Frequently Asked Questions

What is the IUPAC name of calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
The IUPAC name of calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) (CID 161442924) is calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid).
What is the SMILES notation for calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
The canonical SMILES for calcium;3-carboxy-3-hydroxypentanedioate;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)(CC(=O)[O-])C(=O)O.[Ca+2].
What is the InChIKey of calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
The InChIKey is VZNDIZRSZVVIEP-UHFFFAOYSA-L. The full InChI is InChI=1S/3C6H8O7.Ca/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;;+2/p-2.
What are the key properties of calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) has a molecular weight of 614.43 g/mol, XLogP of -6.80, 15 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) is sourced from PubChem (CID 161442924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).