1-(4-hydroxybutyl)pyridin-4-one

C9H13NO2 — CID 21388049

IUPAC1-(4-hydroxybutyl)pyridin-4-one
SMILESO=c1ccn(CCCCO)cc1
InChIInChI=1S/C9H13NO2/c11-8-2-1-5-10-6-3-9(12)4-7-10/h3-4,6-7,11H,1-2,5,8H2
InChIKeyKBHZFPHVKJFVCI-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.62
Rot. Bonds4

About 1-(4-hydroxybutyl)pyridin-4-one

1-(4-hydroxybutyl)pyridin-4-one (PubChem CID 21388049) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)pyridin-4-one.

Molecular Properties

Compound Name1-(4-hydroxybutyl)pyridin-4-one
PubChem CID21388049
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-(4-hydroxybutyl)pyridin-4-one
SMILESO=c1ccn(CCCCO)cc1
InChIInChI=1S/C9H13NO2/c11-8-2-1-5-10-6-3-9(12)4-7-10/h3-4,6-7,11H,1-2,5,8H2
InChIKeyKBHZFPHVKJFVCI-UHFFFAOYSA-N
XLogP0.62
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.62
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 1-(4-hydroxybutyl)pyridin-4-one?
The IUPAC name of 1-(4-hydroxybutyl)pyridin-4-one (CID 21388049) is 1-(4-hydroxybutyl)pyridin-4-one.
What is the SMILES notation for 1-(4-hydroxybutyl)pyridin-4-one?
The canonical SMILES for 1-(4-hydroxybutyl)pyridin-4-one is O=c1ccn(CCCCO)cc1.
What is the InChIKey of 1-(4-hydroxybutyl)pyridin-4-one?
The InChIKey is KBHZFPHVKJFVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c11-8-2-1-5-10-6-3-9(12)4-7-10/h3-4,6-7,11H,1-2,5,8H2.
What are the key properties of 1-(4-hydroxybutyl)pyridin-4-one?
1-(4-hydroxybutyl)pyridin-4-one has a molecular weight of 167.21 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)pyridin-4-one is sourced from PubChem (CID 21388049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).