calcium bis(4-hydroxy-4-oxobutanoate)

C8H10CaO8 — CID 88814404

IUPACcalcium bis(4-hydroxy-4-oxobutanoate)
SMILESO=C([O-])CCC(=O)O.O=C([O-])CCC(=O)O.[Ca+2]
InChIInChI=1S/2C4H6O4.Ca/c2*5-3(6)1-2-4(7)8;/h2*1-2H2,(H,5,6)(H,7,8);/q;;+2/p-2
InChIKeyQIIZPUIPFGEZFO-UHFFFAOYSA-L
MW274.24 g/mol
LogP-3.18
Rot. Bonds6

About calcium bis(4-hydroxy-4-oxobutanoate)

calcium bis(4-hydroxy-4-oxobutanoate) (PubChem CID 88814404) has the molecular formula C8H10CaO8 and a molecular weight of 274.24 g/mol. Its IUPAC name is calcium bis(4-hydroxy-4-oxobutanoate).

Molecular Properties

Compound Namecalcium bis(4-hydroxy-4-oxobutanoate)
PubChem CID88814404
Molecular FormulaC8H10CaO8
Molecular Weight274.24 g/mol
Exact Mass274.00
IUPAC Namecalcium bis(4-hydroxy-4-oxobutanoate)
SMILESO=C([O-])CCC(=O)O.O=C([O-])CCC(=O)O.[Ca+2]
InChIInChI=1S/2C4H6O4.Ca/c2*5-3(6)1-2-4(7)8;/h2*1-2H2,(H,5,6)(H,7,8);/q;;+2/p-2
InChIKeyQIIZPUIPFGEZFO-UHFFFAOYSA-L
XLogP-3.18
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 5-3.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

pentakis(4-hydroxy-4-oxobutanoate);niobium(5+)
CID 161140385
dipotassium;butanedioate;butanedioic acid;hydrate
CID 174286675
sodium;4-hydroxy-4-oxobutanoate;trichloroalumane
CID 175195215
dipotassium;4-hydroxy-4-oxobutanoate;5-hydroxy-5-oxopentanoate
CID 158109252
disodium;butanedioic acid;hexanedioate
CID 163708561
sodium;4-oxopentanoate;4-oxopentanoic acid
CID 159759335
lithium;butanedioic acid;6-hydroxy-6-oxohexanoate
CID 175049997
butanedioate;butanedioic acid;2-(dimethylazaniumyl)ethyl-dimethylazanium
CID 139059168
bis(butanedioate);osmium(4+)
CID 159559487
hexanedioate;hexanedioic acid
CID 90469810
diazanium;hexanedioate;hexanedioic acid
CID 159515789
7-hydroxy-7-oxoheptanoate
CID 5459958

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-hydroxy-4-oxobutanoate)?
The IUPAC name of calcium bis(4-hydroxy-4-oxobutanoate) (CID 88814404) is calcium bis(4-hydroxy-4-oxobutanoate).
What is the SMILES notation for calcium bis(4-hydroxy-4-oxobutanoate)?
The canonical SMILES for calcium bis(4-hydroxy-4-oxobutanoate) is O=C([O-])CCC(=O)O.O=C([O-])CCC(=O)O.[Ca+2].
What is the InChIKey of calcium bis(4-hydroxy-4-oxobutanoate)?
The InChIKey is QIIZPUIPFGEZFO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H6O4.Ca/c2*5-3(6)1-2-4(7)8;/h2*1-2H2,(H,5,6)(H,7,8);/q;;+2/p-2.
What are the key properties of calcium bis(4-hydroxy-4-oxobutanoate)?
calcium bis(4-hydroxy-4-oxobutanoate) has a molecular weight of 274.24 g/mol, XLogP of -3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-hydroxy-4-oxobutanoate) is sourced from PubChem (CID 88814404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).