diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-ethylpropanedioate

C13H16Cl2O6 — CID 11186814

IUPACdiethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(C(=O)OCC)C1OC(=O)C(Cl)=C1Cl
InChIInChI=1S/C13H16Cl2O6/c1-4-13(11(17)19-5-2,12(18)20-6-3)9-7(14)8(15)10(16)21-9/h9H,4-6H2,1-3H3
InChIKeyGBAYMWSKHKNLRR-UHFFFAOYSA-N
MW339.17 g/mol
LogP2.12
Rot. Bonds6

About diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-ethylpropanedioate

diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-ethylpropanedioate (PubChem CID 11186814) has the molecular formula C13H16Cl2O6 and a molecular weight of 339.17 g/mol. Its IUPAC name is diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-ethylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-ethylpropanedioate
PubChem CID11186814
Molecular FormulaC13H16Cl2O6
Molecular Weight339.17 g/mol
Exact Mass338.03
IUPAC Namediethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(C(=O)OCC)C1OC(=O)C(Cl)=C1Cl
InChIInChI=1S/C13H16Cl2O6/c1-4-13(11(17)19-5-2,12(18)20-6-3)9-7(14)8(15)10(16)21-9/h9H,4-6H2,1-3H3
InChIKeyGBAYMWSKHKNLRR-UHFFFAOYSA-N
XLogP2.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 52.12
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 diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-ethylpropanedioate?
The IUPAC name of diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-ethylpropanedioate (CID 11186814) is diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-ethylpropanedioate.
What is the SMILES notation for diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-ethylpropanedioate?
The canonical SMILES for diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-ethylpropanedioate is CCOC(=O)C(CC)(C(=O)OCC)C1OC(=O)C(Cl)=C1Cl.
What is the InChIKey of diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-ethylpropanedioate?
The InChIKey is GBAYMWSKHKNLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O6/c1-4-13(11(17)19-5-2,12(18)20-6-3)9-7(14)8(15)10(16)21-9/h9H,4-6H2,1-3H3.
What are the key properties of diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-ethylpropanedioate?
diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-ethylpropanedioate has a molecular weight of 339.17 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-ethylpropanedioate is sourced from PubChem (CID 11186814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).