diethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate

C11H18O6 — CID 15130485

IUPACdiethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)COC(C)OC1
InChIInChI=1S/C11H18O6/c1-4-14-9(12)11(10(13)15-5-2)6-16-8(3)17-7-11/h8H,4-7H2,1-3H3
InChIKeyQLLWNMSDPZGJJE-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.49
Rot. Bonds4

About diethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate

diethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate (PubChem CID 15130485) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is diethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate
PubChem CID15130485
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namediethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)COC(C)OC1
InChIInChI=1S/C11H18O6/c1-4-14-9(12)11(10(13)15-5-2)6-16-8(3)17-7-11/h8H,4-7H2,1-3H3
InChIKeyQLLWNMSDPZGJJE-UHFFFAOYSA-N
XLogP0.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.49
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 diethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate?
The IUPAC name of diethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate (CID 15130485) is diethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)COC(C)OC1.
What is the InChIKey of diethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate?
The InChIKey is QLLWNMSDPZGJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-4-14-9(12)11(10(13)15-5-2)6-16-8(3)17-7-11/h8H,4-7H2,1-3H3.
What are the key properties of diethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate?
diethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate has a molecular weight of 246.26 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate is sourced from PubChem (CID 15130485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).