4-butoxy-2-butyl-2-ethyl-5-methylfuran-3-one

C15H26O3 — CID 21465759

IUPAC4-butoxy-2-butyl-2-ethyl-5-methylfuran-3-one
SMILESCCCCOC1=C(C)OC(CC)(CCCC)C1=O
InChIInChI=1S/C15H26O3/c1-5-8-10-15(7-3)14(16)13(12(4)18-15)17-11-9-6-2/h5-11H2,1-4H3
InChIKeyXIZVCUKCPKJVME-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.97
Rot. Bonds8

About 4-butoxy-2-butyl-2-ethyl-5-methylfuran-3-one

4-butoxy-2-butyl-2-ethyl-5-methylfuran-3-one (PubChem CID 21465759) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 4-butoxy-2-butyl-2-ethyl-5-methylfuran-3-one.

Molecular Properties

Compound Name4-butoxy-2-butyl-2-ethyl-5-methylfuran-3-one
PubChem CID21465759
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name4-butoxy-2-butyl-2-ethyl-5-methylfuran-3-one
SMILESCCCCOC1=C(C)OC(CC)(CCCC)C1=O
InChIInChI=1S/C15H26O3/c1-5-8-10-15(7-3)14(16)13(12(4)18-15)17-11-9-6-2/h5-11H2,1-4H3
InChIKeyXIZVCUKCPKJVME-UHFFFAOYSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-butyl-2-ethyl-5-methylfuran-3-one?
The IUPAC name of 4-butoxy-2-butyl-2-ethyl-5-methylfuran-3-one (CID 21465759) is 4-butoxy-2-butyl-2-ethyl-5-methylfuran-3-one.
What is the SMILES notation for 4-butoxy-2-butyl-2-ethyl-5-methylfuran-3-one?
The canonical SMILES for 4-butoxy-2-butyl-2-ethyl-5-methylfuran-3-one is CCCCOC1=C(C)OC(CC)(CCCC)C1=O.
What is the InChIKey of 4-butoxy-2-butyl-2-ethyl-5-methylfuran-3-one?
The InChIKey is XIZVCUKCPKJVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-5-8-10-15(7-3)14(16)13(12(4)18-15)17-11-9-6-2/h5-11H2,1-4H3.
What are the key properties of 4-butoxy-2-butyl-2-ethyl-5-methylfuran-3-one?
4-butoxy-2-butyl-2-ethyl-5-methylfuran-3-one has a molecular weight of 254.37 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-butyl-2-ethyl-5-methylfuran-3-one is sourced from PubChem (CID 21465759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).