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

C12H14Cl2O6 — CID 11324806

IUPACdiethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1OC(=O)C(Cl)=C1Cl
InChIInChI=1S/C12H14Cl2O6/c1-4-18-10(16)12(3,11(17)19-5-2)8-6(13)7(14)9(15)20-8/h8H,4-5H2,1-3H3
InChIKeyAAIGMGWNWHNQLP-UHFFFAOYSA-N
MW325.14 g/mol
LogP1.73
Rot. Bonds5

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

diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-methylpropanedioate (PubChem CID 11324806) has the molecular formula C12H14Cl2O6 and a molecular weight of 325.14 g/mol. Its IUPAC name is diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-methylpropanedioate
PubChem CID11324806
Molecular FormulaC12H14Cl2O6
Molecular Weight325.14 g/mol
Exact Mass324.02
IUPAC Namediethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1OC(=O)C(Cl)=C1Cl
InChIInChI=1S/C12H14Cl2O6/c1-4-18-10(16)12(3,11(17)19-5-2)8-6(13)7(14)9(15)20-8/h8H,4-5H2,1-3H3
InChIKeyAAIGMGWNWHNQLP-UHFFFAOYSA-N
XLogP1.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 51.73
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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Related Compounds

3,5-Dichloro-2-methyl-muconolactone
CID 9543300
diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-ethylpropanedioate
CID 11186814
diethyl 2-chloro-2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate
CID 11198768
2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoic acid
CID 11229853
diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate
CID 11370337
dipropan-2-yl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate
CID 11348353
methyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-methylpropanoate
CID 11436692
methyl 2-[(2S)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate
CID 11506969
methyl 2-[(2R)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate
CID 11528828
methyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoate
CID 11601145

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-methylpropanedioate?
The IUPAC name of diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-methylpropanedioate (CID 11324806) is diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-methylpropanedioate?
The canonical SMILES for diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-methylpropanedioate is CCOC(=O)C(C)(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-methylpropanedioate?
The InChIKey is AAIGMGWNWHNQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O6/c1-4-18-10(16)12(3,11(17)19-5-2)8-6(13)7(14)9(15)20-8/h8H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-methylpropanedioate?
diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-methylpropanedioate has a molecular weight of 325.14 g/mol, XLogP of 1.73, 5 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-methylpropanedioate is sourced from PubChem (CID 11324806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).