ethyl 2-butyl-4-hydroxy-5-oxo-2H-furan-3-carboxylate

C11H16O5 — CID 54684867

IUPACethyl 2-butyl-4-hydroxy-5-oxo-2H-furan-3-carboxylate
SMILESCCCCC1OC(=O)C(O)=C1C(=O)OCC
InChIInChI=1S/C11H16O5/c1-3-5-6-7-8(10(13)15-4-2)9(12)11(14)16-7/h7,12H,3-6H2,1-2H3
InChIKeyMPEOLILRJHDHMH-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.48
Rot. Bonds5

About ethyl 2-butyl-4-hydroxy-5-oxo-2H-furan-3-carboxylate

ethyl 2-butyl-4-hydroxy-5-oxo-2H-furan-3-carboxylate (PubChem CID 54684867) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is ethyl 2-butyl-4-hydroxy-5-oxo-2H-furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-4-hydroxy-5-oxo-2H-furan-3-carboxylate
PubChem CID54684867
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameethyl 2-butyl-4-hydroxy-5-oxo-2H-furan-3-carboxylate
SMILESCCCCC1OC(=O)C(O)=C1C(=O)OCC
InChIInChI=1S/C11H16O5/c1-3-5-6-7-8(10(13)15-4-2)9(12)11(14)16-7/h7,12H,3-6H2,1-2H3
InChIKeyMPEOLILRJHDHMH-UHFFFAOYSA-N
XLogP1.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-4-hydroxy-5-oxo-2H-furan-3-carboxylate?
The IUPAC name of ethyl 2-butyl-4-hydroxy-5-oxo-2H-furan-3-carboxylate (CID 54684867) is ethyl 2-butyl-4-hydroxy-5-oxo-2H-furan-3-carboxylate.
What is the SMILES notation for ethyl 2-butyl-4-hydroxy-5-oxo-2H-furan-3-carboxylate?
The canonical SMILES for ethyl 2-butyl-4-hydroxy-5-oxo-2H-furan-3-carboxylate is CCCCC1OC(=O)C(O)=C1C(=O)OCC.
What is the InChIKey of ethyl 2-butyl-4-hydroxy-5-oxo-2H-furan-3-carboxylate?
The InChIKey is MPEOLILRJHDHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-5-6-7-8(10(13)15-4-2)9(12)11(14)16-7/h7,12H,3-6H2,1-2H3.
What are the key properties of ethyl 2-butyl-4-hydroxy-5-oxo-2H-furan-3-carboxylate?
ethyl 2-butyl-4-hydroxy-5-oxo-2H-furan-3-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-4-hydroxy-5-oxo-2H-furan-3-carboxylate is sourced from PubChem (CID 54684867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).