[2-(hydroxymethyl)-5-methyl-6-oxo-3-propyl-1H-pyridin-4-yl] acetate

C12H17NO4 — CID 16741292

IUPAC[2-(hydroxymethyl)-5-methyl-6-oxo-3-propyl-1H-pyridin-4-yl] acetate
SMILESCCCc1c(CO)[nH]c(=O)c(C)c1OC(C)=O
InChIInChI=1S/C12H17NO4/c1-4-5-9-10(6-14)13-12(16)7(2)11(9)17-8(3)15/h14H,4-6H2,1-3H3,(H,13,16)
InChIKeyBSPTZNYNHHTSKZ-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.05
Rot. Bonds4

About [2-(hydroxymethyl)-5-methyl-6-oxo-3-propyl-1H-pyridin-4-yl] acetate

[2-(hydroxymethyl)-5-methyl-6-oxo-3-propyl-1H-pyridin-4-yl] acetate (PubChem CID 16741292) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is [2-(hydroxymethyl)-5-methyl-6-oxo-3-propyl-1H-pyridin-4-yl] acetate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-5-methyl-6-oxo-3-propyl-1H-pyridin-4-yl] acetate
PubChem CID16741292
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name[2-(hydroxymethyl)-5-methyl-6-oxo-3-propyl-1H-pyridin-4-yl] acetate
SMILESCCCc1c(CO)[nH]c(=O)c(C)c1OC(C)=O
InChIInChI=1S/C12H17NO4/c1-4-5-9-10(6-14)13-12(16)7(2)11(9)17-8(3)15/h14H,4-6H2,1-3H3,(H,13,16)
InChIKeyBSPTZNYNHHTSKZ-UHFFFAOYSA-N
XLogP1.05
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-5-methyl-6-oxo-3-propyl-1H-pyridin-4-yl] acetate?
The IUPAC name of [2-(hydroxymethyl)-5-methyl-6-oxo-3-propyl-1H-pyridin-4-yl] acetate (CID 16741292) is [2-(hydroxymethyl)-5-methyl-6-oxo-3-propyl-1H-pyridin-4-yl] acetate.
What is the SMILES notation for [2-(hydroxymethyl)-5-methyl-6-oxo-3-propyl-1H-pyridin-4-yl] acetate?
The canonical SMILES for [2-(hydroxymethyl)-5-methyl-6-oxo-3-propyl-1H-pyridin-4-yl] acetate is CCCc1c(CO)[nH]c(=O)c(C)c1OC(C)=O.
What is the InChIKey of [2-(hydroxymethyl)-5-methyl-6-oxo-3-propyl-1H-pyridin-4-yl] acetate?
The InChIKey is BSPTZNYNHHTSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-5-9-10(6-14)13-12(16)7(2)11(9)17-8(3)15/h14H,4-6H2,1-3H3,(H,13,16).
What are the key properties of [2-(hydroxymethyl)-5-methyl-6-oxo-3-propyl-1H-pyridin-4-yl] acetate?
[2-(hydroxymethyl)-5-methyl-6-oxo-3-propyl-1H-pyridin-4-yl] acetate has a molecular weight of 239.27 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-5-methyl-6-oxo-3-propyl-1H-pyridin-4-yl] acetate is sourced from PubChem (CID 16741292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).