3-(4-ethoxy-4-oxobutyl)-5-methoxy-6-methylpyrazine-2-carboxylic acid

C13H18N2O5 — CID 155388166

IUPAC3-(4-ethoxy-4-oxobutyl)-5-methoxy-6-methylpyrazine-2-carboxylic acid
SMILESCCOC(=O)CCCc1nc(OC)c(C)nc1C(=O)O
InChIInChI=1S/C13H18N2O5/c1-4-20-10(16)7-5-6-9-11(13(17)18)14-8(2)12(15-9)19-3/h4-7H2,1-3H3,(H,17,18)
InChIKeyNBGQRSCHWSADOD-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.38
Rot. Bonds7

About 3-(4-ethoxy-4-oxobutyl)-5-methoxy-6-methylpyrazine-2-carboxylic acid

3-(4-ethoxy-4-oxobutyl)-5-methoxy-6-methylpyrazine-2-carboxylic acid (PubChem CID 155388166) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-(4-ethoxy-4-oxobutyl)-5-methoxy-6-methylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-ethoxy-4-oxobutyl)-5-methoxy-6-methylpyrazine-2-carboxylic acid
PubChem CID155388166
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name3-(4-ethoxy-4-oxobutyl)-5-methoxy-6-methylpyrazine-2-carboxylic acid
SMILESCCOC(=O)CCCc1nc(OC)c(C)nc1C(=O)O
InChIInChI=1S/C13H18N2O5/c1-4-20-10(16)7-5-6-9-11(13(17)18)14-8(2)12(15-9)19-3/h4-7H2,1-3H3,(H,17,18)
InChIKeyNBGQRSCHWSADOD-UHFFFAOYSA-N
XLogP1.38
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl hexanedioate
CID 160747628
diethyl icosanedioate
CID 5058538
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417
2,3-diethyl-5-methoxy-6-methylpyrazine
CID 175518795
sodium;ethyl 4-(5-sulfanylidene-1,2-dihydrotriazol-4-yl)butanoate;hydride
CID 173446283
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
23-ethoxy-23-oxotricosanoic acid
CID 67326593
1-O-ethyl 5-O-(methoxymethyl) pentanedioate
CID 174421826
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
ethyl 4-(2-phenylphenyl)butanoate
CID 67832505
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 4-[4-(4-ethoxy-4-oxobutyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoate
CID 10592951

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-4-oxobutyl)-5-methoxy-6-methylpyrazine-2-carboxylic acid?
The IUPAC name of 3-(4-ethoxy-4-oxobutyl)-5-methoxy-6-methylpyrazine-2-carboxylic acid (CID 155388166) is 3-(4-ethoxy-4-oxobutyl)-5-methoxy-6-methylpyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(4-ethoxy-4-oxobutyl)-5-methoxy-6-methylpyrazine-2-carboxylic acid?
The canonical SMILES for 3-(4-ethoxy-4-oxobutyl)-5-methoxy-6-methylpyrazine-2-carboxylic acid is CCOC(=O)CCCc1nc(OC)c(C)nc1C(=O)O.
What is the InChIKey of 3-(4-ethoxy-4-oxobutyl)-5-methoxy-6-methylpyrazine-2-carboxylic acid?
The InChIKey is NBGQRSCHWSADOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-4-20-10(16)7-5-6-9-11(13(17)18)14-8(2)12(15-9)19-3/h4-7H2,1-3H3,(H,17,18).
What are the key properties of 3-(4-ethoxy-4-oxobutyl)-5-methoxy-6-methylpyrazine-2-carboxylic acid?
3-(4-ethoxy-4-oxobutyl)-5-methoxy-6-methylpyrazine-2-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-4-oxobutyl)-5-methoxy-6-methylpyrazine-2-carboxylic acid is sourced from PubChem (CID 155388166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).