calcium cyclohexane-1,3-dicarboxylate

C8H10CaO4 — CID 140879538

IUPACcalcium cyclohexane-1,3-dicarboxylate
SMILESO=C([O-])C1CCCC(C(=O)[O-])C1.[Ca+2]
InChIInChI=1S/C8H12O4.Ca/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h5-6H,1-4H2,(H,9,10)(H,11,12);/q;+2/p-2
InChIKeyNBFJJSGEFDBLFR-UHFFFAOYSA-L
MW210.24 g/mol
LogP-2.09
Rot. Bonds2

About calcium cyclohexane-1,3-dicarboxylate

calcium cyclohexane-1,3-dicarboxylate (PubChem CID 140879538) has the molecular formula C8H10CaO4 and a molecular weight of 210.24 g/mol. Its IUPAC name is calcium cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namecalcium cyclohexane-1,3-dicarboxylate
PubChem CID140879538
Molecular FormulaC8H10CaO4
Molecular Weight210.24 g/mol
Exact Mass210.02
IUPAC Namecalcium cyclohexane-1,3-dicarboxylate
SMILESO=C([O-])C1CCCC(C(=O)[O-])C1.[Ca+2]
InChIInChI=1S/C8H12O4.Ca/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h5-6H,1-4H2,(H,9,10)(H,11,12);/q;+2/p-2
InChIKeyNBFJJSGEFDBLFR-UHFFFAOYSA-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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Related Compounds

azanium cyclobutanecarboxylate
CID 160775595
cyclotetradecanecarboxylate
CID 140590492
tris(cyclohexanecarboxylate);neodymium(3+)
CID 21259897
cycloheptanecarboxylate;thallium(1+)
CID 22604442
CID 171703364
CID 171703364
bis(cyclohexanecarboxylate);indium(3+);chloride
CID 160994257
trisodium;cyclopropanecarboxylate
CID 141381064
disodium;bis(cyclopentanecarboxylate);methanedithiolate;molybdenum;molybdenum(3+);sulfanide
CID 23229980
cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
cis-(1S,3R)-3-azaniumylcyclopentane-1-carboxylate
CID 11882159
potassium;1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate;cyclobutane;cyclopentane
CID 142046655
3-(3-sulfanylpropanoyloxy)cyclohexane-1-carboxylate
CID 168744806

Frequently Asked Questions

What is the IUPAC name of calcium cyclohexane-1,3-dicarboxylate?
The IUPAC name of calcium cyclohexane-1,3-dicarboxylate (CID 140879538) is calcium cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for calcium cyclohexane-1,3-dicarboxylate?
The canonical SMILES for calcium cyclohexane-1,3-dicarboxylate is O=C([O-])C1CCCC(C(=O)[O-])C1.[Ca+2].
What is the InChIKey of calcium cyclohexane-1,3-dicarboxylate?
The InChIKey is NBFJJSGEFDBLFR-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H12O4.Ca/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h5-6H,1-4H2,(H,9,10)(H,11,12);/q;+2/p-2.
What are the key properties of calcium cyclohexane-1,3-dicarboxylate?
calcium cyclohexane-1,3-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 cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 140879538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).