2-methyl-1-pentylpyridin-4-one

C11H17NO — CID 57018299

IUPAC2-methyl-1-pentylpyridin-4-one
SMILESCCCCCn1ccc(=O)cc1C
InChIInChI=1S/C11H17NO/c1-3-4-5-7-12-8-6-11(13)9-10(12)2/h6,8-9H,3-5,7H2,1-2H3
InChIKeyCQOGISCJEIMWOH-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.35
Rot. Bonds4

About 2-methyl-1-pentylpyridin-4-one

2-methyl-1-pentylpyridin-4-one (PubChem CID 57018299) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-methyl-1-pentylpyridin-4-one.

Molecular Properties

Compound Name2-methyl-1-pentylpyridin-4-one
PubChem CID57018299
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-methyl-1-pentylpyridin-4-one
SMILESCCCCCn1ccc(=O)cc1C
InChIInChI=1S/C11H17NO/c1-3-4-5-7-12-8-6-11(13)9-10(12)2/h6,8-9H,3-5,7H2,1-2H3
InChIKeyCQOGISCJEIMWOH-UHFFFAOYSA-N
XLogP2.35
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.35
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 2-methyl-1-pentylpyridin-4-one?
The IUPAC name of 2-methyl-1-pentylpyridin-4-one (CID 57018299) is 2-methyl-1-pentylpyridin-4-one.
What is the SMILES notation for 2-methyl-1-pentylpyridin-4-one?
The canonical SMILES for 2-methyl-1-pentylpyridin-4-one is CCCCCn1ccc(=O)cc1C.
What is the InChIKey of 2-methyl-1-pentylpyridin-4-one?
The InChIKey is CQOGISCJEIMWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-3-4-5-7-12-8-6-11(13)9-10(12)2/h6,8-9H,3-5,7H2,1-2H3.
What are the key properties of 2-methyl-1-pentylpyridin-4-one?
2-methyl-1-pentylpyridin-4-one has a molecular weight of 179.26 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pentylpyridin-4-one is sourced from PubChem (CID 57018299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).