diethyl 2-[(4-oxo-2,3-dihydropyran-6-yl)methyl]propanedioate

C13H18O6 — CID 11140183

IUPACdiethyl 2-[(4-oxo-2,3-dihydropyran-6-yl)methyl]propanedioate
SMILESCCOC(=O)C(CC1=CC(=O)CCO1)C(=O)OCC
InChIInChI=1S/C13H18O6/c1-3-17-12(15)11(13(16)18-4-2)8-10-7-9(14)5-6-19-10/h7,11H,3-6,8H2,1-2H3
InChIKeyQHCAAYRYRNMUOJ-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.99
Rot. Bonds6

About diethyl 2-[(4-oxo-2,3-dihydropyran-6-yl)methyl]propanedioate

diethyl 2-[(4-oxo-2,3-dihydropyran-6-yl)methyl]propanedioate (PubChem CID 11140183) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is diethyl 2-[(4-oxo-2,3-dihydropyran-6-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-oxo-2,3-dihydropyran-6-yl)methyl]propanedioate
PubChem CID11140183
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namediethyl 2-[(4-oxo-2,3-dihydropyran-6-yl)methyl]propanedioate
SMILESCCOC(=O)C(CC1=CC(=O)CCO1)C(=O)OCC
InChIInChI=1S/C13H18O6/c1-3-17-12(15)11(13(16)18-4-2)8-10-7-9(14)5-6-19-10/h7,11H,3-6,8H2,1-2H3
InChIKeyQHCAAYRYRNMUOJ-UHFFFAOYSA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.99
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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Related Compounds

diethyl 2-[(6-oxocyclohexen-1-yl)methyl]propanedioate
CID 102375192
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
ethyl 2-(4-oxofuran-2-yl)propanoate
CID 101051849
diethyl 2-[(4-octyl-2,5-dioxofuran-3-yl)methyl]propanedioate
CID 11315059
diethyl 2-(1,2-oxazol-4-ylmethyl)propanedioate
CID 79460234
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
diethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioate
CID 54568864
2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid
CID 174946151
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037
cyclohexane;diethyl 2-(methoxymethyl)propanedioate
CID 174682479
diethyl 2-(iodomethyl)propanedioate
CID 71339629
ethyl 2-amino-2-hydroxyacetate;hydrochloride
CID 88745536

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-oxo-2,3-dihydropyran-6-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(4-oxo-2,3-dihydropyran-6-yl)methyl]propanedioate (CID 11140183) is diethyl 2-[(4-oxo-2,3-dihydropyran-6-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4-oxo-2,3-dihydropyran-6-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(4-oxo-2,3-dihydropyran-6-yl)methyl]propanedioate is CCOC(=O)C(CC1=CC(=O)CCO1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-oxo-2,3-dihydropyran-6-yl)methyl]propanedioate?
The InChIKey is QHCAAYRYRNMUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-3-17-12(15)11(13(16)18-4-2)8-10-7-9(14)5-6-19-10/h7,11H,3-6,8H2,1-2H3.
What are the key properties of diethyl 2-[(4-oxo-2,3-dihydropyran-6-yl)methyl]propanedioate?
diethyl 2-[(4-oxo-2,3-dihydropyran-6-yl)methyl]propanedioate has a molecular weight of 270.28 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-oxo-2,3-dihydropyran-6-yl)methyl]propanedioate is sourced from PubChem (CID 11140183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).