ethyl 4-(2-ethoxy-2-oxoethoxy)-2-methyl-5-oxofuran-2-carboxylate

C12H16O7 — CID 24813374

IUPACethyl 4-(2-ethoxy-2-oxoethoxy)-2-methyl-5-oxofuran-2-carboxylate
SMILESCCOC(=O)COC1=CC(C)(C(=O)OCC)OC1=O
InChIInChI=1S/C12H16O7/c1-4-16-9(13)7-18-8-6-12(3,19-10(8)14)11(15)17-5-2/h6H,4-5,7H2,1-3H3
InChIKeyRQWHTEFUAHGRKL-UHFFFAOYSA-N
MW272.25 g/mol
LogP0.33
Rot. Bonds6

About ethyl 4-(2-ethoxy-2-oxoethoxy)-2-methyl-5-oxofuran-2-carboxylate

ethyl 4-(2-ethoxy-2-oxoethoxy)-2-methyl-5-oxofuran-2-carboxylate (PubChem CID 24813374) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is ethyl 4-(2-ethoxy-2-oxoethoxy)-2-methyl-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxy-2-oxoethoxy)-2-methyl-5-oxofuran-2-carboxylate
PubChem CID24813374
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Nameethyl 4-(2-ethoxy-2-oxoethoxy)-2-methyl-5-oxofuran-2-carboxylate
SMILESCCOC(=O)COC1=CC(C)(C(=O)OCC)OC1=O
InChIInChI=1S/C12H16O7/c1-4-16-9(13)7-18-8-6-12(3,19-10(8)14)11(15)17-5-2/h6H,4-5,7H2,1-3H3
InChIKeyRQWHTEFUAHGRKL-UHFFFAOYSA-N
XLogP0.33
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethoxy-2-oxoethoxy)-2-methyl-5-oxofuran-2-carboxylate?
The IUPAC name of ethyl 4-(2-ethoxy-2-oxoethoxy)-2-methyl-5-oxofuran-2-carboxylate (CID 24813374) is ethyl 4-(2-ethoxy-2-oxoethoxy)-2-methyl-5-oxofuran-2-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethoxy-2-oxoethoxy)-2-methyl-5-oxofuran-2-carboxylate?
The canonical SMILES for ethyl 4-(2-ethoxy-2-oxoethoxy)-2-methyl-5-oxofuran-2-carboxylate is CCOC(=O)COC1=CC(C)(C(=O)OCC)OC1=O.
What is the InChIKey of ethyl 4-(2-ethoxy-2-oxoethoxy)-2-methyl-5-oxofuran-2-carboxylate?
The InChIKey is RQWHTEFUAHGRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O7/c1-4-16-9(13)7-18-8-6-12(3,19-10(8)14)11(15)17-5-2/h6H,4-5,7H2,1-3H3.
What are the key properties of ethyl 4-(2-ethoxy-2-oxoethoxy)-2-methyl-5-oxofuran-2-carboxylate?
ethyl 4-(2-ethoxy-2-oxoethoxy)-2-methyl-5-oxofuran-2-carboxylate has a molecular weight of 272.25 g/mol, XLogP of 0.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxy-2-oxoethoxy)-2-methyl-5-oxofuran-2-carboxylate is sourced from PubChem (CID 24813374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).