1-(5-methylfuran-2-yl)hexan-1-one

C11H16O2 — CID 15812026

IUPAC1-(5-methylfuran-2-yl)hexan-1-one
SMILESCCCCCC(=O)c1ccc(C)o1
InChIInChI=1S/C11H16O2/c1-3-4-5-6-10(12)11-8-7-9(2)13-11/h7-8H,3-6H2,1-2H3
InChIKeyQEBKWZQUEWRFRM-UHFFFAOYSA-N
MW180.25 g/mol
LogP3.35
Rot. Bonds5

About 1-(5-methylfuran-2-yl)hexan-1-one

1-(5-methylfuran-2-yl)hexan-1-one (PubChem CID 15812026) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(5-methylfuran-2-yl)hexan-1-one.

Molecular Properties

Compound Name1-(5-methylfuran-2-yl)hexan-1-one
PubChem CID15812026
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-(5-methylfuran-2-yl)hexan-1-one
SMILESCCCCCC(=O)c1ccc(C)o1
InChIInChI=1S/C11H16O2/c1-3-4-5-6-10(12)11-8-7-9(2)13-11/h7-8H,3-6H2,1-2H3
InChIKeyQEBKWZQUEWRFRM-UHFFFAOYSA-N
XLogP3.35
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(5-methylfuran-2-yl)hexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylfuran-2-yl)hexan-1-one?
The IUPAC name of 1-(5-methylfuran-2-yl)hexan-1-one (CID 15812026) is 1-(5-methylfuran-2-yl)hexan-1-one.
What is the SMILES notation for 1-(5-methylfuran-2-yl)hexan-1-one?
The canonical SMILES for 1-(5-methylfuran-2-yl)hexan-1-one is CCCCCC(=O)c1ccc(C)o1.
What is the InChIKey of 1-(5-methylfuran-2-yl)hexan-1-one?
The InChIKey is QEBKWZQUEWRFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-4-5-6-10(12)11-8-7-9(2)13-11/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(5-methylfuran-2-yl)hexan-1-one?
1-(5-methylfuran-2-yl)hexan-1-one has a molecular weight of 180.25 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylfuran-2-yl)hexan-1-one is sourced from PubChem (CID 15812026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).