calcium 2,2-dimethylpropanedioate

C5H6CaO4 — CID 18465598

IUPACcalcium 2,2-dimethylpropanedioate
SMILESCC(C)(C(=O)[O-])C(=O)[O-].[Ca+2]
InChIInChI=1S/C5H8O4.Ca/c1-5(2,3(6)7)4(8)9;/h1-2H3,(H,6,7)(H,8,9);/q;+2/p-2
InChIKeyWNSWQZHTMGFCOH-UHFFFAOYSA-L
MW170.18 g/mol
LogP-2.87
Rot. Bonds2

About calcium 2,2-dimethylpropanedioate

calcium 2,2-dimethylpropanedioate (PubChem CID 18465598) has the molecular formula C5H6CaO4 and a molecular weight of 170.18 g/mol. Its IUPAC name is calcium 2,2-dimethylpropanedioate.

Molecular Properties

Compound Namecalcium 2,2-dimethylpropanedioate
PubChem CID18465598
Molecular FormulaC5H6CaO4
Molecular Weight170.18 g/mol
Exact Mass169.99
IUPAC Namecalcium 2,2-dimethylpropanedioate
SMILESCC(C)(C(=O)[O-])C(=O)[O-].[Ca+2]
InChIInChI=1S/C5H8O4.Ca/c1-5(2,3(6)7)4(8)9;/h1-2H3,(H,6,7)(H,8,9);/q;+2/p-2
InChIKeyWNSWQZHTMGFCOH-UHFFFAOYSA-L
XLogP-2.87
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.18
LogP ≤ 5-2.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium 2,2-dimethylpropanedioate?
The IUPAC name of calcium 2,2-dimethylpropanedioate (CID 18465598) is calcium 2,2-dimethylpropanedioate.
What is the SMILES notation for calcium 2,2-dimethylpropanedioate?
The canonical SMILES for calcium 2,2-dimethylpropanedioate is CC(C)(C(=O)[O-])C(=O)[O-].[Ca+2].
What is the InChIKey of calcium 2,2-dimethylpropanedioate?
The InChIKey is WNSWQZHTMGFCOH-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H8O4.Ca/c1-5(2,3(6)7)4(8)9;/h1-2H3,(H,6,7)(H,8,9);/q;+2/p-2.
What are the key properties of calcium 2,2-dimethylpropanedioate?
calcium 2,2-dimethylpropanedioate has a molecular weight of 170.18 g/mol, XLogP of -2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2,2-dimethylpropanedioate is sourced from PubChem (CID 18465598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).