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

C12H16O6 — CID 148587949

IUPAC2-ethoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESCCOCCOC(=O)CCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C12H16O6/c1-3-16-6-7-17-10(13)5-4-9-8(2)11(14)18-12(9)15/h3-7H2,1-2H3
InChIKeyNABPMXSIWKDNAZ-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.75
Rot. Bonds7

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

2-ethoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (PubChem CID 148587949) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 2-ethoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.

Molecular Properties

Compound Name2-ethoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
PubChem CID148587949
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name2-ethoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESCCOCCOC(=O)CCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C12H16O6/c1-3-16-6-7-17-10(13)5-4-9-8(2)11(14)18-12(9)15/h3-7H2,1-2H3
InChIKeyNABPMXSIWKDNAZ-UHFFFAOYSA-N
XLogP0.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.75
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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Related Compounds

2,5-Dihydro-4-methyl-2,5-dioxo-3-furanpropanoic Acid
CID 11183025
Diethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate
CID 11196858
Ficifuranone B
CID 139587081
4,5-Dimethyl-cyclohexa-1,4-diene-1,2-dicarboxylic acid diethyl ester
CID 11594021
5-ethoxycarbonyl-3,4-dihydro-6-methyl-2H-pyran-2-one
CID 11106016
2-Methoxyethyl 3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate
CID 59815898
3-(4-Methyl-2,5-dioxofuran-3-yl)propyl acetate
CID 134859707
Bis(2-methoxyethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10956648
3-methyl-4-propyl-2H-furan-5-one
CID 12928196
ethyl 3-(5-oxo-2H-furan-4-yl)propanoate
CID 14441089
dibutyl 3,4-dihydro-2H-pyran-5,6-dicarboxylate
CID 19980687
3,4-dipropyl-2H-furan-5-one
CID 54556549

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The IUPAC name of 2-ethoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (CID 148587949) is 2-ethoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.
What is the SMILES notation for 2-ethoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The canonical SMILES for 2-ethoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is CCOCCOC(=O)CCC1=C(C)C(=O)OC1=O.
What is the InChIKey of 2-ethoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The InChIKey is NABPMXSIWKDNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-3-16-6-7-17-10(13)5-4-9-8(2)11(14)18-12(9)15/h3-7H2,1-2H3.
What are the key properties of 2-ethoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
2-ethoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate has a molecular weight of 256.25 g/mol, XLogP of 0.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is sourced from PubChem (CID 148587949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).