dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate

C7H6Ca2O10 — CID 158635145

IUPACdicalcium;3-carboxy-3-hydroxypentanedioate;carbonate
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)O.O=C([O-])[O-].[Ca+2].[Ca+2]
InChIInChI=1S/C6H8O7.CH2O3.2Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H2,2,3,4);;/q;;2*+2/p-4
InChIKeyHZRIQKYKFIEQBO-UHFFFAOYSA-J
MW330.27 g/mol
LogP-7.13
Rot. Bonds5

About dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate

dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate (PubChem CID 158635145) has the molecular formula C7H6Ca2O10 and a molecular weight of 330.27 g/mol. Its IUPAC name is dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate.

Molecular Properties

Compound Namedicalcium;3-carboxy-3-hydroxypentanedioate;carbonate
PubChem CID158635145
Molecular FormulaC7H6Ca2O10
Molecular Weight330.27 g/mol
Exact Mass329.92
IUPAC Namedicalcium;3-carboxy-3-hydroxypentanedioate;carbonate
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)O.O=C([O-])[O-].[Ca+2].[Ca+2]
InChIInChI=1S/C6H8O7.CH2O3.2Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H2,2,3,4);;/q;;2*+2/p-4
InChIKeyHZRIQKYKFIEQBO-UHFFFAOYSA-J
XLogP-7.13
TPSA200.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 5-7.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-carboxy-3-hydroxypentanedioate;strontium-87(2+)
CID 172866726
calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride
CID 172823091
calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 161442924
lithium;silver;3-carboxy-3-hydroxypentanedioate
CID 87575243
gallium;3-carboxy-3-hydroxypentanedioate;hydroxide
CID 6711621
aluminum;3-carboxy-3-hydroxypentanedioate;chloride
CID 88516210
disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate
CID 173139315
magnesium;3-carboxy-3-hydroxypentanedioate;iron(2+);oxygen(2-)
CID 172769330
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

Frequently Asked Questions

What is the IUPAC name of dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate?
The IUPAC name of dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate (CID 158635145) is dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate.
What is the SMILES notation for dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate?
The canonical SMILES for dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate is O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.O=C([O-])[O-].[Ca+2].[Ca+2].
What is the InChIKey of dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate?
The InChIKey is HZRIQKYKFIEQBO-UHFFFAOYSA-J. The full InChI is InChI=1S/C6H8O7.CH2O3.2Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H2,2,3,4);;/q;;2*+2/p-4.
What are the key properties of dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate?
dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate has a molecular weight of 330.27 g/mol, XLogP of -7.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate is sourced from PubChem (CID 158635145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).