5,6-bis(hexoxycarbonyl)pyrazine-2,3-dicarboxylic acid

C20H28N2O8 — CID 20554662

IUPAC5,6-bis(hexoxycarbonyl)pyrazine-2,3-dicarboxylic acid
SMILESCCCCCCOC(=O)c1nc(C(=O)O)c(C(=O)O)nc1C(=O)OCCCCCC
InChIInChI=1S/C20H28N2O8/c1-3-5-7-9-11-29-19(27)15-16(20(28)30-12-10-8-6-4-2)22-14(18(25)26)13(21-15)17(23)24/h3-12H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyCIYVRQXWZYTQNR-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.35
Rot. Bonds14

About 5,6-bis(hexoxycarbonyl)pyrazine-2,3-dicarboxylic acid

5,6-bis(hexoxycarbonyl)pyrazine-2,3-dicarboxylic acid (PubChem CID 20554662) has the molecular formula C20H28N2O8 and a molecular weight of 424.45 g/mol. Its IUPAC name is 5,6-bis(hexoxycarbonyl)pyrazine-2,3-dicarboxylic acid.

Molecular Properties

Compound Name5,6-bis(hexoxycarbonyl)pyrazine-2,3-dicarboxylic acid
PubChem CID20554662
Molecular FormulaC20H28N2O8
Molecular Weight424.45 g/mol
Exact Mass424.18
IUPAC Name5,6-bis(hexoxycarbonyl)pyrazine-2,3-dicarboxylic acid
SMILESCCCCCCOC(=O)c1nc(C(=O)O)c(C(=O)O)nc1C(=O)OCCCCCC
InChIInChI=1S/C20H28N2O8/c1-3-5-7-9-11-29-19(27)15-16(20(28)30-12-10-8-6-4-2)22-14(18(25)26)13(21-15)17(23)24/h3-12H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyCIYVRQXWZYTQNR-UHFFFAOYSA-N
XLogP3.35
TPSA152.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(hexoxycarbonyl)pyrazine-2,3-dicarboxylic acid?
The IUPAC name of 5,6-bis(hexoxycarbonyl)pyrazine-2,3-dicarboxylic acid (CID 20554662) is 5,6-bis(hexoxycarbonyl)pyrazine-2,3-dicarboxylic acid.
What is the SMILES notation for 5,6-bis(hexoxycarbonyl)pyrazine-2,3-dicarboxylic acid?
The canonical SMILES for 5,6-bis(hexoxycarbonyl)pyrazine-2,3-dicarboxylic acid is CCCCCCOC(=O)c1nc(C(=O)O)c(C(=O)O)nc1C(=O)OCCCCCC.
What is the InChIKey of 5,6-bis(hexoxycarbonyl)pyrazine-2,3-dicarboxylic acid?
The InChIKey is CIYVRQXWZYTQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O8/c1-3-5-7-9-11-29-19(27)15-16(20(28)30-12-10-8-6-4-2)22-14(18(25)26)13(21-15)17(23)24/h3-12H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 5,6-bis(hexoxycarbonyl)pyrazine-2,3-dicarboxylic acid?
5,6-bis(hexoxycarbonyl)pyrazine-2,3-dicarboxylic acid has a molecular weight of 424.45 g/mol, XLogP of 3.35, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(hexoxycarbonyl)pyrazine-2,3-dicarboxylic acid is sourced from PubChem (CID 20554662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).