3-butyl-4-hexyl-2-methyl-2H-furan-5-one

C15H26O2 — CID 139240510

IUPAC3-butyl-4-hexyl-2-methyl-2H-furan-5-one
SMILESCCCCCCC1=C(CCCC)C(C)OC1=O
InChIInChI=1S/C15H26O2/c1-4-6-8-9-11-14-13(10-7-5-2)12(3)17-15(14)16/h12H,4-11H2,1-3H3
InChIKeyNISROYFDXUTUEF-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.39
Rot. Bonds8

About 3-butyl-4-hexyl-2-methyl-2H-furan-5-one

3-butyl-4-hexyl-2-methyl-2H-furan-5-one (PubChem CID 139240510) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 3-butyl-4-hexyl-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name3-butyl-4-hexyl-2-methyl-2H-furan-5-one
PubChem CID139240510
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name3-butyl-4-hexyl-2-methyl-2H-furan-5-one
SMILESCCCCCCC1=C(CCCC)C(C)OC1=O
InChIInChI=1S/C15H26O2/c1-4-6-8-9-11-14-13(10-7-5-2)12(3)17-15(14)16/h12H,4-11H2,1-3H3
InChIKeyNISROYFDXUTUEF-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-butyl-4-hexyl-2-methyl-2H-furan-5-one?
The IUPAC name of 3-butyl-4-hexyl-2-methyl-2H-furan-5-one (CID 139240510) is 3-butyl-4-hexyl-2-methyl-2H-furan-5-one.
What is the SMILES notation for 3-butyl-4-hexyl-2-methyl-2H-furan-5-one?
The canonical SMILES for 3-butyl-4-hexyl-2-methyl-2H-furan-5-one is CCCCCCC1=C(CCCC)C(C)OC1=O.
What is the InChIKey of 3-butyl-4-hexyl-2-methyl-2H-furan-5-one?
The InChIKey is NISROYFDXUTUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-4-6-8-9-11-14-13(10-7-5-2)12(3)17-15(14)16/h12H,4-11H2,1-3H3.
What are the key properties of 3-butyl-4-hexyl-2-methyl-2H-furan-5-one?
3-butyl-4-hexyl-2-methyl-2H-furan-5-one has a molecular weight of 238.37 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-hexyl-2-methyl-2H-furan-5-one is sourced from PubChem (CID 139240510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).