diethyl 2,5-dihydropyran-6,6-dicarboxylate

C11H16O5 — CID 556968

IUPACdiethyl 2,5-dihydropyran-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=CCO1
InChIInChI=1S/C11H16O5/c1-3-14-9(12)11(10(13)15-4-2)7-5-6-8-16-11/h5-6H,3-4,7-8H2,1-2H3
InChIKeyCUFHEJGHQNPSLR-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.83
Rot. Bonds4

About diethyl 2,5-dihydropyran-6,6-dicarboxylate

diethyl 2,5-dihydropyran-6,6-dicarboxylate (PubChem CID 556968) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is diethyl 2,5-dihydropyran-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-dihydropyran-6,6-dicarboxylate
PubChem CID556968
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namediethyl 2,5-dihydropyran-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=CCO1
InChIInChI=1S/C11H16O5/c1-3-14-9(12)11(10(13)15-4-2)7-5-6-8-16-11/h5-6H,3-4,7-8H2,1-2H3
InChIKeyCUFHEJGHQNPSLR-UHFFFAOYSA-N
XLogP0.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2,5-dihydropyran-6,6-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 2,5-dihydropyran-6,6-dicarboxylate?
The IUPAC name of diethyl 2,5-dihydropyran-6,6-dicarboxylate (CID 556968) is diethyl 2,5-dihydropyran-6,6-dicarboxylate.
What is the SMILES notation for diethyl 2,5-dihydropyran-6,6-dicarboxylate?
The canonical SMILES for diethyl 2,5-dihydropyran-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC=CCO1.
What is the InChIKey of diethyl 2,5-dihydropyran-6,6-dicarboxylate?
The InChIKey is CUFHEJGHQNPSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-14-9(12)11(10(13)15-4-2)7-5-6-8-16-11/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of diethyl 2,5-dihydropyran-6,6-dicarboxylate?
diethyl 2,5-dihydropyran-6,6-dicarboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-dihydropyran-6,6-dicarboxylate is sourced from PubChem (CID 556968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).