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

C10H16O6 — CID 15130482

IUPACdiethyl 1,3-dioxane-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)COCOC1
InChIInChI=1S/C10H16O6/c1-3-15-8(11)10(9(12)16-4-2)5-13-7-14-6-10/h3-7H2,1-2H3
InChIKeyNEYIRNXLWXSWAM-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.10
Rot. Bonds4

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

diethyl 1,3-dioxane-5,5-dicarboxylate (PubChem CID 15130482) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is diethyl 1,3-dioxane-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,3-dioxane-5,5-dicarboxylate
PubChem CID15130482
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Namediethyl 1,3-dioxane-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)COCOC1
InChIInChI=1S/C10H16O6/c1-3-15-8(11)10(9(12)16-4-2)5-13-7-14-6-10/h3-7H2,1-2H3
InChIKeyNEYIRNXLWXSWAM-UHFFFAOYSA-N
XLogP0.10
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 1,3-dioxane-5,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 1,3-dioxane-5,5-dicarboxylate?
The IUPAC name of diethyl 1,3-dioxane-5,5-dicarboxylate (CID 15130482) is diethyl 1,3-dioxane-5,5-dicarboxylate.
What is the SMILES notation for diethyl 1,3-dioxane-5,5-dicarboxylate?
The canonical SMILES for diethyl 1,3-dioxane-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)COCOC1.
What is the InChIKey of diethyl 1,3-dioxane-5,5-dicarboxylate?
The InChIKey is NEYIRNXLWXSWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6/c1-3-15-8(11)10(9(12)16-4-2)5-13-7-14-6-10/h3-7H2,1-2H3.
What are the key properties of diethyl 1,3-dioxane-5,5-dicarboxylate?
diethyl 1,3-dioxane-5,5-dicarboxylate has a molecular weight of 232.23 g/mol, XLogP of 0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,3-dioxane-5,5-dicarboxylate is sourced from PubChem (CID 15130482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).