1,5-dibutoxy-2-(hydroxymethyl)pyridin-4-one

C14H23NO4 — CID 67963627

IUPAC1,5-dibutoxy-2-(hydroxymethyl)pyridin-4-one
SMILESCCCCOc1cn(OCCCC)c(CO)cc1=O
InChIInChI=1S/C14H23NO4/c1-3-5-7-18-14-10-15(19-8-6-4-2)12(11-16)9-13(14)17/h9-10,16H,3-8,11H2,1-2H3
InChIKeyRLMBSQZFKWHXFW-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.75
Rot. Bonds9

About 1,5-dibutoxy-2-(hydroxymethyl)pyridin-4-one

1,5-dibutoxy-2-(hydroxymethyl)pyridin-4-one (PubChem CID 67963627) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1,5-dibutoxy-2-(hydroxymethyl)pyridin-4-one.

Molecular Properties

Compound Name1,5-dibutoxy-2-(hydroxymethyl)pyridin-4-one
PubChem CID67963627
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name1,5-dibutoxy-2-(hydroxymethyl)pyridin-4-one
SMILESCCCCOc1cn(OCCCC)c(CO)cc1=O
InChIInChI=1S/C14H23NO4/c1-3-5-7-18-14-10-15(19-8-6-4-2)12(11-16)9-13(14)17/h9-10,16H,3-8,11H2,1-2H3
InChIKeyRLMBSQZFKWHXFW-UHFFFAOYSA-N
XLogP1.75
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1,5-dibutoxy-2-(hydroxymethyl)pyridin-4-one?
The IUPAC name of 1,5-dibutoxy-2-(hydroxymethyl)pyridin-4-one (CID 67963627) is 1,5-dibutoxy-2-(hydroxymethyl)pyridin-4-one.
What is the SMILES notation for 1,5-dibutoxy-2-(hydroxymethyl)pyridin-4-one?
The canonical SMILES for 1,5-dibutoxy-2-(hydroxymethyl)pyridin-4-one is CCCCOc1cn(OCCCC)c(CO)cc1=O.
What is the InChIKey of 1,5-dibutoxy-2-(hydroxymethyl)pyridin-4-one?
The InChIKey is RLMBSQZFKWHXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-3-5-7-18-14-10-15(19-8-6-4-2)12(11-16)9-13(14)17/h9-10,16H,3-8,11H2,1-2H3.
What are the key properties of 1,5-dibutoxy-2-(hydroxymethyl)pyridin-4-one?
1,5-dibutoxy-2-(hydroxymethyl)pyridin-4-one has a molecular weight of 269.34 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibutoxy-2-(hydroxymethyl)pyridin-4-one is sourced from PubChem (CID 67963627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).