1-hexyl-2-methylpyridin-4-one

C12H19NO — CID 57140515

IUPAC1-hexyl-2-methylpyridin-4-one
SMILESCCCCCCn1ccc(=O)cc1C
InChIInChI=1S/C12H19NO/c1-3-4-5-6-8-13-9-7-12(14)10-11(13)2/h7,9-10H,3-6,8H2,1-2H3
InChIKeyNKRTVXCFCYFARF-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.74
Rot. Bonds5

About 1-hexyl-2-methylpyridin-4-one

1-hexyl-2-methylpyridin-4-one (PubChem CID 57140515) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-hexyl-2-methylpyridin-4-one.

Molecular Properties

Compound Name1-hexyl-2-methylpyridin-4-one
PubChem CID57140515
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-hexyl-2-methylpyridin-4-one
SMILESCCCCCCn1ccc(=O)cc1C
InChIInChI=1S/C12H19NO/c1-3-4-5-6-8-13-9-7-12(14)10-11(13)2/h7,9-10H,3-6,8H2,1-2H3
InChIKeyNKRTVXCFCYFARF-UHFFFAOYSA-N
XLogP2.74
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.74
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 1-hexyl-2-methylpyridin-4-one?
The IUPAC name of 1-hexyl-2-methylpyridin-4-one (CID 57140515) is 1-hexyl-2-methylpyridin-4-one.
What is the SMILES notation for 1-hexyl-2-methylpyridin-4-one?
The canonical SMILES for 1-hexyl-2-methylpyridin-4-one is CCCCCCn1ccc(=O)cc1C.
What is the InChIKey of 1-hexyl-2-methylpyridin-4-one?
The InChIKey is NKRTVXCFCYFARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-3-4-5-6-8-13-9-7-12(14)10-11(13)2/h7,9-10H,3-6,8H2,1-2H3.
What are the key properties of 1-hexyl-2-methylpyridin-4-one?
1-hexyl-2-methylpyridin-4-one has a molecular weight of 193.29 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-methylpyridin-4-one is sourced from PubChem (CID 57140515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).