2-methoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

C11H14O6 — CID 59815898

IUPAC2-methoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESCOCCOC(=O)CCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C11H14O6/c1-7-8(11(14)17-10(7)13)3-4-9(12)16-6-5-15-2/h3-6H2,1-2H3
InChIKeyNNRYUQVGHBDINH-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.36
Rot. Bonds6

About 2-methoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

2-methoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (PubChem CID 59815898) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-methoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.

Molecular Properties

Compound Name2-methoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
PubChem CID59815898
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name2-methoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESCOCCOC(=O)CCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C11H14O6/c1-7-8(11(14)17-10(7)13)3-4-9(12)16-6-5-15-2/h3-6H2,1-2H3
InChIKeyNNRYUQVGHBDINH-UHFFFAOYSA-N
XLogP0.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The IUPAC name of 2-methoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (CID 59815898) is 2-methoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.
What is the SMILES notation for 2-methoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The canonical SMILES for 2-methoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is COCCOC(=O)CCC1=C(C)C(=O)OC1=O.
What is the InChIKey of 2-methoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The InChIKey is NNRYUQVGHBDINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c1-7-8(11(14)17-10(7)13)3-4-9(12)16-6-5-15-2/h3-6H2,1-2H3.
What are the key properties of 2-methoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
2-methoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate has a molecular weight of 242.23 g/mol, XLogP of 0.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is sourced from PubChem (CID 59815898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).