3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid

C12H15NO6 — CID 171897479

IUPAC3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid
SMILESCCOC(=O)CC(O)C(O)c1cnccc1C(=O)O
InChIInChI=1S/C12H15NO6/c1-2-19-10(15)5-9(14)11(16)8-6-13-4-3-7(8)12(17)18/h3-4,6,9,11,14,16H,2,5H2,1H3,(H,17,18)
InChIKeyGWHATRSGZVQIBV-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.13
Rot. Bonds6

About 3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid

3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid (PubChem CID 171897479) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid
PubChem CID171897479
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid
SMILESCCOC(=O)CC(O)C(O)c1cnccc1C(=O)O
InChIInChI=1S/C12H15NO6/c1-2-19-10(15)5-9(14)11(16)8-6-13-4-3-7(8)12(17)18/h3-4,6,9,11,14,16H,2,5H2,1H3,(H,17,18)
InChIKeyGWHATRSGZVQIBV-UHFFFAOYSA-N
XLogP0.13
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate
CID 171896863
3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid
CID 170819973
ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate
CID 171897607
5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171897848
3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid
CID 171893897
3-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylic acid
CID 170822031
2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluoropyridine-4-carboxylic acid
CID 171897810
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid
CID 171898352
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
CID 171897959
3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-5-methylpyridine-2-carboxylic acid
CID 171897836
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
ethyl 3-propan-2-ylpyridine-4-carboxylate
CID 131699762

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid?
The IUPAC name of 3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid (CID 171897479) is 3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid is CCOC(=O)CC(O)C(O)c1cnccc1C(=O)O.
What is the InChIKey of 3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid?
The InChIKey is GWHATRSGZVQIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-2-19-10(15)5-9(14)11(16)8-6-13-4-3-7(8)12(17)18/h3-4,6,9,11,14,16H,2,5H2,1H3,(H,17,18).
What are the key properties of 3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid?
3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid has a molecular weight of 269.25 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 171897479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).