calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride

C8H12CaO4 — CID 175524215

IUPACcalcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride
SMILESO=C(O)C1CC=CCC1C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C8H10O4.Ca.2H/c9-7(10)5-3-1-2-4-6(5)8(11)12;;;/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12);;;/q;+2;2*-1
InChIKeyIUOPUWLORBUZTC-UHFFFAOYSA-N
MW212.26 g/mol
LogP0.58
Rot. Bonds2

About calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride

calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride (PubChem CID 175524215) has the molecular formula C8H12CaO4 and a molecular weight of 212.26 g/mol. Its IUPAC name is calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride.

Molecular Properties

Compound Namecalcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride
PubChem CID175524215
Molecular FormulaC8H12CaO4
Molecular Weight212.26 g/mol
Exact Mass212.04
IUPAC Namecalcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride
SMILESO=C(O)C1CC=CCC1C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C8H10O4.Ca.2H/c9-7(10)5-3-1-2-4-6(5)8(11)12;;;/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12);;;/q;+2;2*-1
InChIKeyIUOPUWLORBUZTC-UHFFFAOYSA-N
XLogP0.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
(1S,6R)-6-carbamoylcyclohex-3-ene-1-carboxylic acid
CID 70124852
(1S,6S)-6-aminocyclohex-3-ene-1-carboxylic acid
CID 7015734
6-propanoylcyclohex-3-ene-1-carboxylic acid
CID 89112270
(1R,6S)-6-aminocyclohex-3-ene-1-carboxylic acid;hydrochloride
CID 2734694
(1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 34173784
(1S,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40569411
(6S)-6-formylcyclohex-3-ene-1-carboxylic acid
CID 142182365
(1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 36690462
6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 132518437
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
(1S,6R)-6-(piperidin-4-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962268

Frequently Asked Questions

What is the IUPAC name of calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride?
The IUPAC name of calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride (CID 175524215) is calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride.
What is the SMILES notation for calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride?
The canonical SMILES for calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride is O=C(O)C1CC=CCC1C(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride?
The InChIKey is IUOPUWLORBUZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4.Ca.2H/c9-7(10)5-3-1-2-4-6(5)8(11)12;;;/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12);;;/q;+2;2*-1.
What are the key properties of calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride?
calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride has a molecular weight of 212.26 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride is sourced from PubChem (CID 175524215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).