diethyl 2,4-dimethyl-2H-furan-5,5-dicarboxylate

C12H18O5 — CID 163379847

IUPACdiethyl 2,4-dimethyl-2H-furan-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)OC(C)C=C1C
InChIInChI=1S/C12H18O5/c1-5-15-10(13)12(11(14)16-6-2)8(3)7-9(4)17-12/h7,9H,5-6H2,1-4H3
InChIKeyJPTFHYTVYJZOFK-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.22
Rot. Bonds4

About diethyl 2,4-dimethyl-2H-furan-5,5-dicarboxylate

diethyl 2,4-dimethyl-2H-furan-5,5-dicarboxylate (PubChem CID 163379847) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is diethyl 2,4-dimethyl-2H-furan-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,4-dimethyl-2H-furan-5,5-dicarboxylate
PubChem CID163379847
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namediethyl 2,4-dimethyl-2H-furan-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)OC(C)C=C1C
InChIInChI=1S/C12H18O5/c1-5-15-10(13)12(11(14)16-6-2)8(3)7-9(4)17-12/h7,9H,5-6H2,1-4H3
InChIKeyJPTFHYTVYJZOFK-UHFFFAOYSA-N
XLogP1.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 45090035
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ethyl (2R,3R,4R,5R)-2,3,4-trihydroxy-5-methyloxolane-2-carboxylate
CID 143865006
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
diethyl 4,6-dihydrocyclopenta[c]furan-5,5-dicarboxylate
CID 15814402
ethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate
CID 102068340
ethyl (1S)-4-hydroxy-1,2-dimethylcyclohex-2-ene-1-carboxylate
CID 131065382
diethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate
CID 10489517
ethyl 2-(2-methoxy-2-oxoethyl)-3-methyloxirane-2-carboxylate
CID 10081554
diethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate
CID 15130485
trans-diethyl (2R,3R)-2-formyl-3-methylcyclopropane-1,1-dicarboxylate
CID 15564239
ethyl 1-amino-2,3-dimethylcyclobutane-1-carboxylate
CID 130703819

Frequently Asked Questions

What is the IUPAC name of diethyl 2,4-dimethyl-2H-furan-5,5-dicarboxylate?
The IUPAC name of diethyl 2,4-dimethyl-2H-furan-5,5-dicarboxylate (CID 163379847) is diethyl 2,4-dimethyl-2H-furan-5,5-dicarboxylate.
What is the SMILES notation for diethyl 2,4-dimethyl-2H-furan-5,5-dicarboxylate?
The canonical SMILES for diethyl 2,4-dimethyl-2H-furan-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)OC(C)C=C1C.
What is the InChIKey of diethyl 2,4-dimethyl-2H-furan-5,5-dicarboxylate?
The InChIKey is JPTFHYTVYJZOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-15-10(13)12(11(14)16-6-2)8(3)7-9(4)17-12/h7,9H,5-6H2,1-4H3.
What are the key properties of diethyl 2,4-dimethyl-2H-furan-5,5-dicarboxylate?
diethyl 2,4-dimethyl-2H-furan-5,5-dicarboxylate has a molecular weight of 242.27 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,4-dimethyl-2H-furan-5,5-dicarboxylate is sourced from PubChem (CID 163379847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).