5-(4-ethoxy-4-oxobutoxy)pyridine-2-carboxylic acid

C12H15NO5 — CID 156739390

IUPAC5-(4-ethoxy-4-oxobutoxy)pyridine-2-carboxylic acid
SMILESCCOC(=O)CCCOc1ccc(C(=O)O)nc1
InChIInChI=1S/C12H15NO5/c1-2-17-11(14)4-3-7-18-9-5-6-10(12(15)16)13-8-9/h5-6,8H,2-4,7H2,1H3,(H,15,16)
InChIKeyTUYHAJISSMZBMD-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.50
Rot. Bonds7

About 5-(4-ethoxy-4-oxobutoxy)pyridine-2-carboxylic acid

5-(4-ethoxy-4-oxobutoxy)pyridine-2-carboxylic acid (PubChem CID 156739390) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 5-(4-ethoxy-4-oxobutoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-ethoxy-4-oxobutoxy)pyridine-2-carboxylic acid
PubChem CID156739390
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name5-(4-ethoxy-4-oxobutoxy)pyridine-2-carboxylic acid
SMILESCCOC(=O)CCCOc1ccc(C(=O)O)nc1
InChIInChI=1S/C12H15NO5/c1-2-17-11(14)4-3-7-18-9-5-6-10(12(15)16)13-8-9/h5-6,8H,2-4,7H2,1H3,(H,15,16)
InChIKeyTUYHAJISSMZBMD-UHFFFAOYSA-N
XLogP1.50
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.50
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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Related Compounds

5-(6-ethoxy-6-oxohexoxy)pyridine-2-carboxylic acid
CID 79794520
ethyl 6-[[6-(aminomethyl)-3-pyridinyl]oxy]hexanoate
CID 79776365
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
5-(1-ethoxy-1-oxopropan-2-yl)oxypyridine-2-carboxylic acid
CID 79794956
5-(3-cyanopropoxy)pyridine-2-carboxylic acid
CID 79794689
ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate
CID 156541530
ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
CID 22340613
ethyl 4-(4-pentanoylphenoxy)butanoate
CID 68805666
ethyl 4-[(5-methyl-2-pyridinyl)oxy]butanoate
CID 58878874
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxy-4-oxobutoxy)pyridine-2-carboxylic acid?
The IUPAC name of 5-(4-ethoxy-4-oxobutoxy)pyridine-2-carboxylic acid (CID 156739390) is 5-(4-ethoxy-4-oxobutoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(4-ethoxy-4-oxobutoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 5-(4-ethoxy-4-oxobutoxy)pyridine-2-carboxylic acid is CCOC(=O)CCCOc1ccc(C(=O)O)nc1.
What is the InChIKey of 5-(4-ethoxy-4-oxobutoxy)pyridine-2-carboxylic acid?
The InChIKey is TUYHAJISSMZBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-2-17-11(14)4-3-7-18-9-5-6-10(12(15)16)13-8-9/h5-6,8H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 5-(4-ethoxy-4-oxobutoxy)pyridine-2-carboxylic acid?
5-(4-ethoxy-4-oxobutoxy)pyridine-2-carboxylic acid has a molecular weight of 253.25 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxy-4-oxobutoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 156739390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).