6-hexyl-2-hydroxy-4-methyl-2H-pyran-5-one

C12H20O3 — CID 67672574

IUPAC6-hexyl-2-hydroxy-4-methyl-2H-pyran-5-one
SMILESCCCCCCC1OC(O)C=C(C)C1=O
InChIInChI=1S/C12H20O3/c1-3-4-5-6-7-10-12(14)9(2)8-11(13)15-10/h8,10-11,13H,3-7H2,1-2H3
InChIKeyLJXMVILKJQZUBH-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.19
Rot. Bonds5

About 6-hexyl-2-hydroxy-4-methyl-2H-pyran-5-one

6-hexyl-2-hydroxy-4-methyl-2H-pyran-5-one (PubChem CID 67672574) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 6-hexyl-2-hydroxy-4-methyl-2H-pyran-5-one.

Molecular Properties

Compound Name6-hexyl-2-hydroxy-4-methyl-2H-pyran-5-one
PubChem CID67672574
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name6-hexyl-2-hydroxy-4-methyl-2H-pyran-5-one
SMILESCCCCCCC1OC(O)C=C(C)C1=O
InChIInChI=1S/C12H20O3/c1-3-4-5-6-7-10-12(14)9(2)8-11(13)15-10/h8,10-11,13H,3-7H2,1-2H3
InChIKeyLJXMVILKJQZUBH-UHFFFAOYSA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
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 6-hexyl-2-hydroxy-4-methyl-2H-pyran-5-one?
The IUPAC name of 6-hexyl-2-hydroxy-4-methyl-2H-pyran-5-one (CID 67672574) is 6-hexyl-2-hydroxy-4-methyl-2H-pyran-5-one.
What is the SMILES notation for 6-hexyl-2-hydroxy-4-methyl-2H-pyran-5-one?
The canonical SMILES for 6-hexyl-2-hydroxy-4-methyl-2H-pyran-5-one is CCCCCCC1OC(O)C=C(C)C1=O.
What is the InChIKey of 6-hexyl-2-hydroxy-4-methyl-2H-pyran-5-one?
The InChIKey is LJXMVILKJQZUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-4-5-6-7-10-12(14)9(2)8-11(13)15-10/h8,10-11,13H,3-7H2,1-2H3.
What are the key properties of 6-hexyl-2-hydroxy-4-methyl-2H-pyran-5-one?
6-hexyl-2-hydroxy-4-methyl-2H-pyran-5-one has a molecular weight of 212.29 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-2-hydroxy-4-methyl-2H-pyran-5-one is sourced from PubChem (CID 67672574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).