dipotassium;2-propyl-1,3-dioxane-5,5-dicarboxylate

C9H12K2O6 — CID 168866248

IUPACdipotassium;2-propyl-1,3-dioxane-5,5-dicarboxylate
SMILESCCCC1OCC(C(=O)[O-])(C(=O)[O-])CO1.[K+].[K+]
InChIInChI=1S/C9H14O6.2K/c1-2-3-6-14-4-9(5-15-6,7(10)11)8(12)13;;/h6H,2-5H2,1H3,(H,10,11)(H,12,13);;/q;2*+1/p-2
InChIKeyRDLFIYZITCIUPB-UHFFFAOYSA-L
MW294.38 g/mol
LogP-8.35
Rot. Bonds4

About dipotassium;2-propyl-1,3-dioxane-5,5-dicarboxylate

dipotassium;2-propyl-1,3-dioxane-5,5-dicarboxylate (PubChem CID 168866248) has the molecular formula C9H12K2O6 and a molecular weight of 294.38 g/mol. Its IUPAC name is dipotassium;2-propyl-1,3-dioxane-5,5-dicarboxylate.

Molecular Properties

Compound Namedipotassium;2-propyl-1,3-dioxane-5,5-dicarboxylate
PubChem CID168866248
Molecular FormulaC9H12K2O6
Molecular Weight294.38 g/mol
Exact Mass293.99
IUPAC Namedipotassium;2-propyl-1,3-dioxane-5,5-dicarboxylate
SMILESCCCC1OCC(C(=O)[O-])(C(=O)[O-])CO1.[K+].[K+]
InChIInChI=1S/C9H14O6.2K/c1-2-3-6-14-4-9(5-15-6,7(10)11)8(12)13;;/h6H,2-5H2,1H3,(H,10,11)(H,12,13);;/q;2*+1/p-2
InChIKeyRDLFIYZITCIUPB-UHFFFAOYSA-L
XLogP-8.35
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 5-8.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 dipotassium;2-propyl-1,3-dioxane-5,5-dicarboxylate?
The IUPAC name of dipotassium;2-propyl-1,3-dioxane-5,5-dicarboxylate (CID 168866248) is dipotassium;2-propyl-1,3-dioxane-5,5-dicarboxylate.
What is the SMILES notation for dipotassium;2-propyl-1,3-dioxane-5,5-dicarboxylate?
The canonical SMILES for dipotassium;2-propyl-1,3-dioxane-5,5-dicarboxylate is CCCC1OCC(C(=O)[O-])(C(=O)[O-])CO1.[K+].[K+].
What is the InChIKey of dipotassium;2-propyl-1,3-dioxane-5,5-dicarboxylate?
The InChIKey is RDLFIYZITCIUPB-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H14O6.2K/c1-2-3-6-14-4-9(5-15-6,7(10)11)8(12)13;;/h6H,2-5H2,1H3,(H,10,11)(H,12,13);;/q;2*+1/p-2.
What are the key properties of dipotassium;2-propyl-1,3-dioxane-5,5-dicarboxylate?
dipotassium;2-propyl-1,3-dioxane-5,5-dicarboxylate has a molecular weight of 294.38 g/mol, XLogP of -8.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-propyl-1,3-dioxane-5,5-dicarboxylate is sourced from PubChem (CID 168866248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).