3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-5-methylpyridine-2-carboxylic acid

C13H17NO6 — CID 171897836

IUPAC3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-5-methylpyridine-2-carboxylic acid
SMILESCCOC(=O)CC(O)C(O)c1cc(C)cnc1C(=O)O
InChIInChI=1S/C13H17NO6/c1-3-20-10(16)5-9(15)12(17)8-4-7(2)6-14-11(8)13(18)19/h4,6,9,12,15,17H,3,5H2,1-2H3,(H,18,19)
InChIKeyGANUYTTZMBOVSP-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.44
Rot. Bonds6

About 3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-5-methylpyridine-2-carboxylic acid

3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-5-methylpyridine-2-carboxylic acid (PubChem CID 171897836) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-5-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-5-methylpyridine-2-carboxylic acid
PubChem CID171897836
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-5-methylpyridine-2-carboxylic acid
SMILESCCOC(=O)CC(O)C(O)c1cc(C)cnc1C(=O)O
InChIInChI=1S/C13H17NO6/c1-3-20-10(16)5-9(15)12(17)8-4-7(2)6-14-11(8)13(18)19/h4,6,9,12,15,17H,3,5H2,1-2H3,(H,18,19)
InChIKeyGANUYTTZMBOVSP-UHFFFAOYSA-N
XLogP0.44
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-azido-1,2-dihydroxybutyl)-5-methylpyridine-2-carboxylic acid
CID 171879919
5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171897848
ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate
CID 171896867
3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid
CID 171897479
ethyl 4-(2-amino-5-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897021
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
CID 171897959
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid
CID 171897743
ethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate
CID 171896844
ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822
ethyl 3,4-dihydroxy-4-(4-methyl-2-pyridinyl)butanoate
CID 171896871
3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid
CID 170796559
2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897691

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-5-methylpyridine-2-carboxylic acid?
The IUPAC name of 3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-5-methylpyridine-2-carboxylic acid (CID 171897836) is 3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-5-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-5-methylpyridine-2-carboxylic acid?
The canonical SMILES for 3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-5-methylpyridine-2-carboxylic acid is CCOC(=O)CC(O)C(O)c1cc(C)cnc1C(=O)O.
What is the InChIKey of 3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-5-methylpyridine-2-carboxylic acid?
The InChIKey is GANUYTTZMBOVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-3-20-10(16)5-9(15)12(17)8-4-7(2)6-14-11(8)13(18)19/h4,6,9,12,15,17H,3,5H2,1-2H3,(H,18,19).
What are the key properties of 3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-5-methylpyridine-2-carboxylic acid?
3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-5-methylpyridine-2-carboxylic acid has a molecular weight of 283.28 g/mol, XLogP of 0.44, 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)-5-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 171897836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).