diethyl 3,4-dimethyl-2,5-dihydropyran-6,6-dicarboxylate

C13H20O5 — CID 10956171

IUPACdiethyl 3,4-dimethyl-2,5-dihydropyran-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)=C(C)CO1
InChIInChI=1S/C13H20O5/c1-5-16-11(14)13(12(15)17-6-2)7-9(3)10(4)8-18-13/h5-8H2,1-4H3
InChIKeyNWTYARCPCYPHDQ-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.61
Rot. Bonds4

About diethyl 3,4-dimethyl-2,5-dihydropyran-6,6-dicarboxylate

diethyl 3,4-dimethyl-2,5-dihydropyran-6,6-dicarboxylate (PubChem CID 10956171) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is diethyl 3,4-dimethyl-2,5-dihydropyran-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,4-dimethyl-2,5-dihydropyran-6,6-dicarboxylate
PubChem CID10956171
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namediethyl 3,4-dimethyl-2,5-dihydropyran-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)=C(C)CO1
InChIInChI=1S/C13H20O5/c1-5-16-11(14)13(12(15)17-6-2)7-9(3)10(4)8-18-13/h5-8H2,1-4H3
InChIKeyNWTYARCPCYPHDQ-UHFFFAOYSA-N
XLogP1.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.61
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3,4-dimethyl-2,5-dihydropyran-6,6-dicarboxylate?
The IUPAC name of diethyl 3,4-dimethyl-2,5-dihydropyran-6,6-dicarboxylate (CID 10956171) is diethyl 3,4-dimethyl-2,5-dihydropyran-6,6-dicarboxylate.
What is the SMILES notation for diethyl 3,4-dimethyl-2,5-dihydropyran-6,6-dicarboxylate?
The canonical SMILES for diethyl 3,4-dimethyl-2,5-dihydropyran-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(C)=C(C)CO1.
What is the InChIKey of diethyl 3,4-dimethyl-2,5-dihydropyran-6,6-dicarboxylate?
The InChIKey is NWTYARCPCYPHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-5-16-11(14)13(12(15)17-6-2)7-9(3)10(4)8-18-13/h5-8H2,1-4H3.
What are the key properties of diethyl 3,4-dimethyl-2,5-dihydropyran-6,6-dicarboxylate?
diethyl 3,4-dimethyl-2,5-dihydropyran-6,6-dicarboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,4-dimethyl-2,5-dihydropyran-6,6-dicarboxylate is sourced from PubChem (CID 10956171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).