calcium cis-(1S,2R)-cyclohexane-1,2-dicarboxylate

C8H10CaO4 — CID 67202838

IUPACcalcium cis-(1S,2R)-cyclohexane-1,2-dicarboxylate
SMILESO=C([O-])[C@H]1CCCC[C@H]1C(=O)[O-].[Ca+2]
InChIInChI=1S/C8H12O4.Ca/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h5-6H,1-4H2,(H,9,10)(H,11,12);/q;+2/p-2/t5-,6+;
InChIKeyXXHCQZDUJDEPSX-KNCHESJLSA-L
MW210.24 g/mol
LogP-2.09
Rot. Bonds2

About calcium cis-(1S,2R)-cyclohexane-1,2-dicarboxylate

calcium cis-(1S,2R)-cyclohexane-1,2-dicarboxylate (PubChem CID 67202838) has the molecular formula C8H10CaO4 and a molecular weight of 210.24 g/mol. Its IUPAC name is calcium cis-(1S,2R)-cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namecalcium cis-(1S,2R)-cyclohexane-1,2-dicarboxylate
PubChem CID67202838
Molecular FormulaC8H10CaO4
Molecular Weight210.24 g/mol
Exact Mass210.02
IUPAC Namecalcium cis-(1S,2R)-cyclohexane-1,2-dicarboxylate
SMILESO=C([O-])[C@H]1CCCC[C@H]1C(=O)[O-].[Ca+2]
InChIInChI=1S/C8H12O4.Ca/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h5-6H,1-4H2,(H,9,10)(H,11,12);/q;+2/p-2/t5-,6+;
InChIKeyXXHCQZDUJDEPSX-KNCHESJLSA-L
XLogP-2.09
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 5-2.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of calcium cis-(1S,2R)-cyclohexane-1,2-dicarboxylate?
The IUPAC name of calcium cis-(1S,2R)-cyclohexane-1,2-dicarboxylate (CID 67202838) is calcium cis-(1S,2R)-cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for calcium cis-(1S,2R)-cyclohexane-1,2-dicarboxylate?
The canonical SMILES for calcium cis-(1S,2R)-cyclohexane-1,2-dicarboxylate is O=C([O-])[C@H]1CCCC[C@H]1C(=O)[O-].[Ca+2].
What is the InChIKey of calcium cis-(1S,2R)-cyclohexane-1,2-dicarboxylate?
The InChIKey is XXHCQZDUJDEPSX-KNCHESJLSA-L. The full InChI is InChI=1S/C8H12O4.Ca/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h5-6H,1-4H2,(H,9,10)(H,11,12);/q;+2/p-2/t5-,6+;.
What are the key properties of calcium cis-(1S,2R)-cyclohexane-1,2-dicarboxylate?
calcium cis-(1S,2R)-cyclohexane-1,2-dicarboxylate has a molecular weight of 210.24 g/mol, XLogP of -2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium cis-(1S,2R)-cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 67202838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).