calcium hexakis(2-hydroxypropanoic acid)

C18H36CaO18+2 — CID 162368187

IUPACcalcium hexakis(2-hydroxypropanoic acid)
SMILESCC(O)C(=O)O.CC(O)C(=O)O.CC(O)C(=O)O.CC(O)C(=O)O.CC(O)C(=O)O.CC(O)C(=O)O.[Ca+2]
InChIInChI=1S/6C3H6O3.Ca/c6*1-2(4)3(5)6;/h6*2,4H,1H3,(H,5,6);/q;;;;;;+2
InChIKeyODFLPJQZKLTBIH-UHFFFAOYSA-N
MW580.55 g/mol
LogP-3.67
Rot. Bonds6

About calcium hexakis(2-hydroxypropanoic acid)

calcium hexakis(2-hydroxypropanoic acid) (PubChem CID 162368187) has the molecular formula C18H36CaO18+2 and a molecular weight of 580.55 g/mol. Its IUPAC name is calcium hexakis(2-hydroxypropanoic acid).

Molecular Properties

Compound Namecalcium hexakis(2-hydroxypropanoic acid)
PubChem CID162368187
Molecular FormulaC18H36CaO18+2
Molecular Weight580.55 g/mol
Exact Mass580.15
IUPAC Namecalcium hexakis(2-hydroxypropanoic acid)
SMILESCC(O)C(=O)O.CC(O)C(=O)O.CC(O)C(=O)O.CC(O)C(=O)O.CC(O)C(=O)O.CC(O)C(=O)O.[Ca+2]
InChIInChI=1S/6C3H6O3.Ca/c6*1-2(4)3(5)6;/h6*2,4H,1H3,(H,5,6);/q;;;;;;+2
InChIKeyODFLPJQZKLTBIH-UHFFFAOYSA-N
XLogP-3.67
TPSA345.18 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.55
LogP ≤ 5-3.67
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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Related Compounds

pentaheptacontacalcium;(2-hydroxypropanoic acid)
CID 173046474
calcium;hydron;2-hydroxypropanoic acid
CID 173451466
2-hydroxypropanoic acid
CID 87075455
calcium;hydride;2-hydroxypropanoic acid;tetrahydrate
CID 173372729
calcium;hydride;2-hydroxypropanoic acid;dihydrate
CID 173144735
tricalcium;carbonic acid;hydride;2-hydroxypropanoic acid
CID 174343261
bis(2-hydroxypropanoic acid);titanium
CID 173417954
CID 131877347
CID 131877347
2-hydroxypropanoic acid;mercury
CID 88512020
CID 123133976
CID 123133976
CID 129137181
CID 129137181
2-hydroxypropanoic acid;tetrahydrate
CID 141343914

Frequently Asked Questions

What is the IUPAC name of calcium hexakis(2-hydroxypropanoic acid)?
The IUPAC name of calcium hexakis(2-hydroxypropanoic acid) (CID 162368187) is calcium hexakis(2-hydroxypropanoic acid).
What is the SMILES notation for calcium hexakis(2-hydroxypropanoic acid)?
The canonical SMILES for calcium hexakis(2-hydroxypropanoic acid) is CC(O)C(=O)O.CC(O)C(=O)O.CC(O)C(=O)O.CC(O)C(=O)O.CC(O)C(=O)O.CC(O)C(=O)O.[Ca+2].
What is the InChIKey of calcium hexakis(2-hydroxypropanoic acid)?
The InChIKey is ODFLPJQZKLTBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/6C3H6O3.Ca/c6*1-2(4)3(5)6;/h6*2,4H,1H3,(H,5,6);/q;;;;;;+2.
What are the key properties of calcium hexakis(2-hydroxypropanoic acid)?
calcium hexakis(2-hydroxypropanoic acid) has a molecular weight of 580.55 g/mol, XLogP of -3.67, 6 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium hexakis(2-hydroxypropanoic acid) is sourced from PubChem (CID 162368187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).