2-ethyl-5-methyl-4-propoxy-2-propylfuran-3-one

C13H22O3 — CID 21465649

IUPAC2-ethyl-5-methyl-4-propoxy-2-propylfuran-3-one
SMILESCCCOC1=C(C)OC(CC)(CCC)C1=O
InChIInChI=1S/C13H22O3/c1-5-8-13(7-3)12(14)11(10(4)16-13)15-9-6-2/h5-9H2,1-4H3
InChIKeyJPZIXILGPQRFMB-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.19
Rot. Bonds6

About 2-ethyl-5-methyl-4-propoxy-2-propylfuran-3-one

2-ethyl-5-methyl-4-propoxy-2-propylfuran-3-one (PubChem CID 21465649) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-ethyl-5-methyl-4-propoxy-2-propylfuran-3-one.

Molecular Properties

Compound Name2-ethyl-5-methyl-4-propoxy-2-propylfuran-3-one
PubChem CID21465649
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-ethyl-5-methyl-4-propoxy-2-propylfuran-3-one
SMILESCCCOC1=C(C)OC(CC)(CCC)C1=O
InChIInChI=1S/C13H22O3/c1-5-8-13(7-3)12(14)11(10(4)16-13)15-9-6-2/h5-9H2,1-4H3
InChIKeyJPZIXILGPQRFMB-UHFFFAOYSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-4-propoxy-2-propylfuran-3-one?
The IUPAC name of 2-ethyl-5-methyl-4-propoxy-2-propylfuran-3-one (CID 21465649) is 2-ethyl-5-methyl-4-propoxy-2-propylfuran-3-one.
What is the SMILES notation for 2-ethyl-5-methyl-4-propoxy-2-propylfuran-3-one?
The canonical SMILES for 2-ethyl-5-methyl-4-propoxy-2-propylfuran-3-one is CCCOC1=C(C)OC(CC)(CCC)C1=O.
What is the InChIKey of 2-ethyl-5-methyl-4-propoxy-2-propylfuran-3-one?
The InChIKey is JPZIXILGPQRFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-8-13(7-3)12(14)11(10(4)16-13)15-9-6-2/h5-9H2,1-4H3.
What are the key properties of 2-ethyl-5-methyl-4-propoxy-2-propylfuran-3-one?
2-ethyl-5-methyl-4-propoxy-2-propylfuran-3-one has a molecular weight of 226.32 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-4-propoxy-2-propylfuran-3-one is sourced from PubChem (CID 21465649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).