diethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate

C13H16O7 — CID 11196858

IUPACdiethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate
SMILESCCOC(=O)C(CC1=C(C)C(=O)OC1=O)C(=O)OCC
InChIInChI=1S/C13H16O7/c1-4-18-11(15)9(12(16)19-5-2)6-8-7(3)10(14)20-13(8)17/h9H,4-6H2,1-3H3
InChIKeyJGGWJWXBHWDCNQ-UHFFFAOYSA-N
MW284.26 g/mol
LogP0.52
Rot. Bonds6

About diethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate

diethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate (PubChem CID 11196858) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is diethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate
PubChem CID11196858
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Namediethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate
SMILESCCOC(=O)C(CC1=C(C)C(=O)OC1=O)C(=O)OCC
InChIInChI=1S/C13H16O7/c1-4-18-11(15)9(12(16)19-5-2)6-8-7(3)10(14)20-13(8)17/h9H,4-6H2,1-3H3
InChIKeyJGGWJWXBHWDCNQ-UHFFFAOYSA-N
XLogP0.52
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate (CID 11196858) is diethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate is CCOC(=O)C(CC1=C(C)C(=O)OC1=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate?
The InChIKey is JGGWJWXBHWDCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7/c1-4-18-11(15)9(12(16)19-5-2)6-8-7(3)10(14)20-13(8)17/h9H,4-6H2,1-3H3.
What are the key properties of diethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate?
diethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate has a molecular weight of 284.26 g/mol, XLogP of 0.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate is sourced from PubChem (CID 11196858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).