calcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate

C8H16CaO5 — CID 175099769

IUPACcalcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate
SMILESO.O=C(O)[C@H]1CCCC[C@H]1C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C8H12O4.Ca.H2O.2H/c9-7(10)5-3-1-2-4-6(5)8(11)12;;;;/h5-6H,1-4H2,(H,9,10)(H,11,12);;1H2;;/q;+2;;2*-1/t5-,6+;;;;
InChIKeyDLHDAWOXKSAIIY-LIAJSWTCSA-N
MW232.29 g/mol
LogP-0.02
Rot. Bonds2

About calcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate

calcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate (PubChem CID 175099769) has the molecular formula C8H16CaO5 and a molecular weight of 232.29 g/mol. Its IUPAC name is calcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate.

Molecular Properties

Compound Namecalcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate
PubChem CID175099769
Molecular FormulaC8H16CaO5
Molecular Weight232.29 g/mol
Exact Mass232.06
IUPAC Namecalcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate
SMILESO.O=C(O)[C@H]1CCCC[C@H]1C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C8H12O4.Ca.H2O.2H/c9-7(10)5-3-1-2-4-6(5)8(11)12;;;;/h5-6H,1-4H2,(H,9,10)(H,11,12);;1H2;;/q;+2;;2*-1/t5-,6+;;;;
InChIKeyDLHDAWOXKSAIIY-LIAJSWTCSA-N
XLogP-0.02
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
(1S)-2-acetylcyclohexane-1-carboxylic acid
CID 126517131
2-[1-(2-carboxycyclohexyl)ethenyl]cyclohexane-1-carboxylic acid
CID 177009051
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
(1S)-2-methylcyclohexane-1-carboxylic acid
CID 89206969
2-(2-chloroacetyl)cyclohexane-1-carboxylic acid
CID 118009031
2-sulfanyloxycarbonylcyclohexane-1-carboxylic acid
CID 150374950
2-phosphanyloxycarbonylcyclohexane-1-carboxylic acid
CID 126683048
2-[4-(2-carboxycyclohexanecarbonyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 4025165
trans-(1S,2R)-2-iodocyclohexane-1-carboxylic acid
CID 101414084
2-methylcyclohexane-1-carboxylic acid;dihydrochloride
CID 90238967

Frequently Asked Questions

What is the IUPAC name of calcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate?
The IUPAC name of calcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate (CID 175099769) is calcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate.
What is the SMILES notation for calcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate?
The canonical SMILES for calcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate is O.O=C(O)[C@H]1CCCC[C@H]1C(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate?
The InChIKey is DLHDAWOXKSAIIY-LIAJSWTCSA-N. The full InChI is InChI=1S/C8H12O4.Ca.H2O.2H/c9-7(10)5-3-1-2-4-6(5)8(11)12;;;;/h5-6H,1-4H2,(H,9,10)(H,11,12);;1H2;;/q;+2;;2*-1/t5-,6+;;;;.
What are the key properties of calcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate?
calcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate has a molecular weight of 232.29 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate is sourced from PubChem (CID 175099769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).