2-ethyl-5-methyl-4-pentoxy-2-pentylfuran-3-one

C17H30O3 — CID 21465681

IUPAC2-ethyl-5-methyl-4-pentoxy-2-pentylfuran-3-one
SMILESCCCCCOC1=C(C)OC(CC)(CCCCC)C1=O
InChIInChI=1S/C17H30O3/c1-5-8-10-12-17(7-3)16(18)15(14(4)20-17)19-13-11-9-6-2/h5-13H2,1-4H3
InChIKeyFJTXRHANIVVYMS-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.75
Rot. Bonds10

About 2-ethyl-5-methyl-4-pentoxy-2-pentylfuran-3-one

2-ethyl-5-methyl-4-pentoxy-2-pentylfuran-3-one (PubChem CID 21465681) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 2-ethyl-5-methyl-4-pentoxy-2-pentylfuran-3-one.

Molecular Properties

Compound Name2-ethyl-5-methyl-4-pentoxy-2-pentylfuran-3-one
PubChem CID21465681
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name2-ethyl-5-methyl-4-pentoxy-2-pentylfuran-3-one
SMILESCCCCCOC1=C(C)OC(CC)(CCCCC)C1=O
InChIInChI=1S/C17H30O3/c1-5-8-10-12-17(7-3)16(18)15(14(4)20-17)19-13-11-9-6-2/h5-13H2,1-4H3
InChIKeyFJTXRHANIVVYMS-UHFFFAOYSA-N
XLogP4.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.75
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 2-ethyl-5-methyl-4-pentoxy-2-pentylfuran-3-one?
The IUPAC name of 2-ethyl-5-methyl-4-pentoxy-2-pentylfuran-3-one (CID 21465681) is 2-ethyl-5-methyl-4-pentoxy-2-pentylfuran-3-one.
What is the SMILES notation for 2-ethyl-5-methyl-4-pentoxy-2-pentylfuran-3-one?
The canonical SMILES for 2-ethyl-5-methyl-4-pentoxy-2-pentylfuran-3-one is CCCCCOC1=C(C)OC(CC)(CCCCC)C1=O.
What is the InChIKey of 2-ethyl-5-methyl-4-pentoxy-2-pentylfuran-3-one?
The InChIKey is FJTXRHANIVVYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-5-8-10-12-17(7-3)16(18)15(14(4)20-17)19-13-11-9-6-2/h5-13H2,1-4H3.
What are the key properties of 2-ethyl-5-methyl-4-pentoxy-2-pentylfuran-3-one?
2-ethyl-5-methyl-4-pentoxy-2-pentylfuran-3-one has a molecular weight of 282.42 g/mol, XLogP of 4.75, 10 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-pentoxy-2-pentylfuran-3-one is sourced from PubChem (CID 21465681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).