diethyl 4-methyl-5-propanoylfuran-2,3-dicarboxylate

C14H18O6 — CID 101470289

IUPACdiethyl 4-methyl-5-propanoylfuran-2,3-dicarboxylate
SMILESCCOC(=O)c1oc(C(=O)CC)c(C)c1C(=O)OCC
InChIInChI=1S/C14H18O6/c1-5-9(15)11-8(4)10(13(16)18-6-2)12(20-11)14(17)19-7-3/h5-7H2,1-4H3
InChIKeyIAAYGQMBFIRXCE-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.53
Rot. Bonds6

About diethyl 4-methyl-5-propanoylfuran-2,3-dicarboxylate

diethyl 4-methyl-5-propanoylfuran-2,3-dicarboxylate (PubChem CID 101470289) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is diethyl 4-methyl-5-propanoylfuran-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methyl-5-propanoylfuran-2,3-dicarboxylate
PubChem CID101470289
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namediethyl 4-methyl-5-propanoylfuran-2,3-dicarboxylate
SMILESCCOC(=O)c1oc(C(=O)CC)c(C)c1C(=O)OCC
InChIInChI=1S/C14H18O6/c1-5-9(15)11-8(4)10(13(16)18-6-2)12(20-11)14(17)19-7-3/h5-7H2,1-4H3
InChIKeyIAAYGQMBFIRXCE-UHFFFAOYSA-N
XLogP2.53
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-methyl-5-propanoylfuran-2,3-dicarboxylate?
The IUPAC name of diethyl 4-methyl-5-propanoylfuran-2,3-dicarboxylate (CID 101470289) is diethyl 4-methyl-5-propanoylfuran-2,3-dicarboxylate.
What is the SMILES notation for diethyl 4-methyl-5-propanoylfuran-2,3-dicarboxylate?
The canonical SMILES for diethyl 4-methyl-5-propanoylfuran-2,3-dicarboxylate is CCOC(=O)c1oc(C(=O)CC)c(C)c1C(=O)OCC.
What is the InChIKey of diethyl 4-methyl-5-propanoylfuran-2,3-dicarboxylate?
The InChIKey is IAAYGQMBFIRXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-5-9(15)11-8(4)10(13(16)18-6-2)12(20-11)14(17)19-7-3/h5-7H2,1-4H3.
What are the key properties of diethyl 4-methyl-5-propanoylfuran-2,3-dicarboxylate?
diethyl 4-methyl-5-propanoylfuran-2,3-dicarboxylate has a molecular weight of 282.29 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methyl-5-propanoylfuran-2,3-dicarboxylate is sourced from PubChem (CID 101470289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).