Calcium 4-carboxy-2,6-dioxo-1-propanoylcyclohexan-1-ide (1/1)

C20H22Ca2O10 — CID 131846437

IUPAC—
SMILESCCC([O-])=C1C(=O)CC(C(=O)O)CC1=O.CCC([O-])=C1C(=O)CC(C(=O)O)CC1=O.[Ca+2].[Ca]
InChIInChI=1S/2C10H12O5.2Ca/c2*1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;;/h2*5,11H,2-4H2,1H3,(H,14,15);;/q;;;+2/p-2/b2*9-6-;;
InChIKeyDTWBIZFKAFABMH-PVXGPFAVSA-L
MW502.54 g/mol
LogP-1.47
Rot. Bonds4

About Calcium 4-carboxy-2,6-dioxo-1-propanoylcyclohexan-1-ide (1/1)

Calcium 4-carboxy-2,6-dioxo-1-propanoylcyclohexan-1-ide (1/1) (PubChem CID 131846437) has the molecular formula C20H22Ca2O10 and a molecular weight of 502.54 g/mol.

Molecular Properties

Compound NameCalcium 4-carboxy-2,6-dioxo-1-propanoylcyclohexan-1-ide (1/1)
PubChem CID131846437
Molecular FormulaC20H22Ca2O10
Molecular Weight502.54 g/mol
Exact Mass502.05
IUPAC Name—
SMILESCCC([O-])=C1C(=O)CC(C(=O)O)CC1=O.CCC([O-])=C1C(=O)CC(C(=O)O)CC1=O.[Ca+2].[Ca]
InChIInChI=1S/2C10H12O5.2Ca/c2*1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;;/h2*5,11H,2-4H2,1H3,(H,14,15);;/q;;;+2/p-2/b2*9-6-;;
InChIKeyDTWBIZFKAFABMH-PVXGPFAVSA-L
XLogP-1.47
TPSA189.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 5-1.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Calcium 4-carboxy-2,6-dioxo-1-propanoylcyclohexan-1-ide (1/1)?
The IUPAC name of Calcium 4-carboxy-2,6-dioxo-1-propanoylcyclohexan-1-ide (1/1) (CID 131846437) is not available.
What is the SMILES notation for Calcium 4-carboxy-2,6-dioxo-1-propanoylcyclohexan-1-ide (1/1)?
The canonical SMILES for Calcium 4-carboxy-2,6-dioxo-1-propanoylcyclohexan-1-ide (1/1) is CCC([O-])=C1C(=O)CC(C(=O)O)CC1=O.CCC([O-])=C1C(=O)CC(C(=O)O)CC1=O.[Ca+2].[Ca].
What is the InChIKey of Calcium 4-carboxy-2,6-dioxo-1-propanoylcyclohexan-1-ide (1/1)?
The InChIKey is DTWBIZFKAFABMH-PVXGPFAVSA-L. The full InChI is InChI=1S/2C10H12O5.2Ca/c2*1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;;/h2*5,11H,2-4H2,1H3,(H,14,15);;/q;;;+2/p-2/b2*9-6-;;.
What are the key properties of Calcium 4-carboxy-2,6-dioxo-1-propanoylcyclohexan-1-ide (1/1)?
Calcium 4-carboxy-2,6-dioxo-1-propanoylcyclohexan-1-ide (1/1) has a molecular weight of 502.54 g/mol, XLogP of -1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Calcium 4-carboxy-2,6-dioxo-1-propanoylcyclohexan-1-ide (1/1) is sourced from PubChem (CID 131846437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).