(2-ethyl-5-methyl-4-oxofuran-3-yl) butanoate

C11H16O4 — CID 21465715

IUPAC(2-ethyl-5-methyl-4-oxofuran-3-yl) butanoate
SMILESCCCC(=O)OC1=C(CC)OC(C)C1=O
InChIInChI=1S/C11H16O4/c1-4-6-9(12)15-11-8(5-2)14-7(3)10(11)13/h7H,4-6H2,1-3H3
InChIKeyZMDZNNFEBGYNCU-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.94
Rot. Bonds4

About (2-ethyl-5-methyl-4-oxofuran-3-yl) butanoate

(2-ethyl-5-methyl-4-oxofuran-3-yl) butanoate (PubChem CID 21465715) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (2-ethyl-5-methyl-4-oxofuran-3-yl) butanoate.

Molecular Properties

Compound Name(2-ethyl-5-methyl-4-oxofuran-3-yl) butanoate
PubChem CID21465715
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(2-ethyl-5-methyl-4-oxofuran-3-yl) butanoate
SMILESCCCC(=O)OC1=C(CC)OC(C)C1=O
InChIInChI=1S/C11H16O4/c1-4-6-9(12)15-11-8(5-2)14-7(3)10(11)13/h7H,4-6H2,1-3H3
InChIKeyZMDZNNFEBGYNCU-UHFFFAOYSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-methyl-4-oxofuran-3-yl) butanoate?
The IUPAC name of (2-ethyl-5-methyl-4-oxofuran-3-yl) butanoate (CID 21465715) is (2-ethyl-5-methyl-4-oxofuran-3-yl) butanoate.
What is the SMILES notation for (2-ethyl-5-methyl-4-oxofuran-3-yl) butanoate?
The canonical SMILES for (2-ethyl-5-methyl-4-oxofuran-3-yl) butanoate is CCCC(=O)OC1=C(CC)OC(C)C1=O.
What is the InChIKey of (2-ethyl-5-methyl-4-oxofuran-3-yl) butanoate?
The InChIKey is ZMDZNNFEBGYNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-6-9(12)15-11-8(5-2)14-7(3)10(11)13/h7H,4-6H2,1-3H3.
What are the key properties of (2-ethyl-5-methyl-4-oxofuran-3-yl) butanoate?
(2-ethyl-5-methyl-4-oxofuran-3-yl) butanoate has a molecular weight of 212.24 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-methyl-4-oxofuran-3-yl) butanoate is sourced from PubChem (CID 21465715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).