dimethyl 3-ethyl-5-oxofuran-2,2-dicarboxylate

C10H12O6 — CID 135031797

IUPACdimethyl 3-ethyl-5-oxofuran-2,2-dicarboxylate
SMILESCCC1=CC(=O)OC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C10H12O6/c1-4-6-5-7(11)16-10(6,8(12)14-2)9(13)15-3/h5H,4H2,1-3H3
InChIKeyWYHLNODOYWNKIQ-UHFFFAOYSA-N
MW228.20 g/mol
LogP-0.04
Rot. Bonds3

About dimethyl 3-ethyl-5-oxofuran-2,2-dicarboxylate

dimethyl 3-ethyl-5-oxofuran-2,2-dicarboxylate (PubChem CID 135031797) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is dimethyl 3-ethyl-5-oxofuran-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-ethyl-5-oxofuran-2,2-dicarboxylate
PubChem CID135031797
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Namedimethyl 3-ethyl-5-oxofuran-2,2-dicarboxylate
SMILESCCC1=CC(=O)OC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C10H12O6/c1-4-6-5-7(11)16-10(6,8(12)14-2)9(13)15-3/h5H,4H2,1-3H3
InChIKeyWYHLNODOYWNKIQ-UHFFFAOYSA-N
XLogP-0.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 dimethyl 3-ethyl-5-oxofuran-2,2-dicarboxylate?
The IUPAC name of dimethyl 3-ethyl-5-oxofuran-2,2-dicarboxylate (CID 135031797) is dimethyl 3-ethyl-5-oxofuran-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-ethyl-5-oxofuran-2,2-dicarboxylate?
The canonical SMILES for dimethyl 3-ethyl-5-oxofuran-2,2-dicarboxylate is CCC1=CC(=O)OC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 3-ethyl-5-oxofuran-2,2-dicarboxylate?
The InChIKey is WYHLNODOYWNKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-4-6-5-7(11)16-10(6,8(12)14-2)9(13)15-3/h5H,4H2,1-3H3.
What are the key properties of dimethyl 3-ethyl-5-oxofuran-2,2-dicarboxylate?
dimethyl 3-ethyl-5-oxofuran-2,2-dicarboxylate has a molecular weight of 228.20 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-ethyl-5-oxofuran-2,2-dicarboxylate is sourced from PubChem (CID 135031797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).