2,5-dibutyl-2-hydroxy-4-pentanoylfuran-3-one

C17H28O4 — CID 102025746

IUPAC2,5-dibutyl-2-hydroxy-4-pentanoylfuran-3-one
SMILESCCCCC(=O)C1=C(CCCC)OC(O)(CCCC)C1=O
InChIInChI=1S/C17H28O4/c1-4-7-10-13(18)15-14(11-8-5-2)21-17(20,16(15)19)12-9-6-3/h20H,4-12H2,1-3H3
InChIKeyYBMZIDROKRRKNL-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.67
Rot. Bonds10

About 2,5-dibutyl-2-hydroxy-4-pentanoylfuran-3-one

2,5-dibutyl-2-hydroxy-4-pentanoylfuran-3-one (PubChem CID 102025746) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2,5-dibutyl-2-hydroxy-4-pentanoylfuran-3-one.

Molecular Properties

Compound Name2,5-dibutyl-2-hydroxy-4-pentanoylfuran-3-one
PubChem CID102025746
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name2,5-dibutyl-2-hydroxy-4-pentanoylfuran-3-one
SMILESCCCCC(=O)C1=C(CCCC)OC(O)(CCCC)C1=O
InChIInChI=1S/C17H28O4/c1-4-7-10-13(18)15-14(11-8-5-2)21-17(20,16(15)19)12-9-6-3/h20H,4-12H2,1-3H3
InChIKeyYBMZIDROKRRKNL-UHFFFAOYSA-N
XLogP3.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibutyl-2-hydroxy-4-pentanoylfuran-3-one?
The IUPAC name of 2,5-dibutyl-2-hydroxy-4-pentanoylfuran-3-one (CID 102025746) is 2,5-dibutyl-2-hydroxy-4-pentanoylfuran-3-one.
What is the SMILES notation for 2,5-dibutyl-2-hydroxy-4-pentanoylfuran-3-one?
The canonical SMILES for 2,5-dibutyl-2-hydroxy-4-pentanoylfuran-3-one is CCCCC(=O)C1=C(CCCC)OC(O)(CCCC)C1=O.
What is the InChIKey of 2,5-dibutyl-2-hydroxy-4-pentanoylfuran-3-one?
The InChIKey is YBMZIDROKRRKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-4-7-10-13(18)15-14(11-8-5-2)21-17(20,16(15)19)12-9-6-3/h20H,4-12H2,1-3H3.
What are the key properties of 2,5-dibutyl-2-hydroxy-4-pentanoylfuran-3-one?
2,5-dibutyl-2-hydroxy-4-pentanoylfuran-3-one has a molecular weight of 296.41 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibutyl-2-hydroxy-4-pentanoylfuran-3-one is sourced from PubChem (CID 102025746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).