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

C11H18O2 — CID 11074041

IUPAC4-hexyl-2-methyl-2H-furan-5-one
SMILESCCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C11H18O2/c1-3-4-5-6-7-10-8-9(2)13-11(10)12/h8-9H,3-7H2,1-2H3
InChIKeyLXDMKBJODPYTKO-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.83
Rot. Bonds5

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

4-hexyl-2-methyl-2H-furan-5-one (PubChem CID 11074041) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 4-hexyl-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-hexyl-2-methyl-2H-furan-5-one
PubChem CID11074041
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name4-hexyl-2-methyl-2H-furan-5-one
SMILESCCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C11H18O2/c1-3-4-5-6-7-10-8-9(2)13-11(10)12/h8-9H,3-7H2,1-2H3
InChIKeyLXDMKBJODPYTKO-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.83
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 4-hexyl-2-methyl-2H-furan-5-one?
The IUPAC name of 4-hexyl-2-methyl-2H-furan-5-one (CID 11074041) is 4-hexyl-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-hexyl-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-hexyl-2-methyl-2H-furan-5-one is CCCCCCC1=CC(C)OC1=O.
What is the InChIKey of 4-hexyl-2-methyl-2H-furan-5-one?
The InChIKey is LXDMKBJODPYTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-4-5-6-7-10-8-9(2)13-11(10)12/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-hexyl-2-methyl-2H-furan-5-one?
4-hexyl-2-methyl-2H-furan-5-one has a molecular weight of 182.26 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-2-methyl-2H-furan-5-one is sourced from PubChem (CID 11074041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).