4-oxo-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butanoic acid

C12H16N2O4 — CID 141266455

IUPAC4-oxo-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butanoic acid
SMILESCc1nc(C)c(COC(CC=O)C(=O)O)nc1C
InChIInChI=1S/C12H16N2O4/c1-7-8(2)14-10(9(3)13-7)6-18-11(4-5-15)12(16)17/h5,11H,4,6H2,1-3H3,(H,16,17)
InChIKeyMKKYJAPONFUWIA-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.96
Rot. Bonds6

About 4-oxo-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butanoic acid

4-oxo-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butanoic acid (PubChem CID 141266455) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-oxo-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butanoic acid.

Molecular Properties

Compound Name4-oxo-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butanoic acid
PubChem CID141266455
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-oxo-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butanoic acid
SMILESCc1nc(C)c(COC(CC=O)C(=O)O)nc1C
InChIInChI=1S/C12H16N2O4/c1-7-8(2)14-10(9(3)13-7)6-18-11(4-5-15)12(16)17/h5,11H,4,6H2,1-3H3,(H,16,17)
InChIKeyMKKYJAPONFUWIA-UHFFFAOYSA-N
XLogP0.96
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butanoic acid?
The IUPAC name of 4-oxo-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butanoic acid (CID 141266455) is 4-oxo-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butanoic acid.
What is the SMILES notation for 4-oxo-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butanoic acid?
The canonical SMILES for 4-oxo-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butanoic acid is Cc1nc(C)c(COC(CC=O)C(=O)O)nc1C.
What is the InChIKey of 4-oxo-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butanoic acid?
The InChIKey is MKKYJAPONFUWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7-8(2)14-10(9(3)13-7)6-18-11(4-5-15)12(16)17/h5,11H,4,6H2,1-3H3,(H,16,17).
What are the key properties of 4-oxo-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butanoic acid?
4-oxo-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butanoic acid is sourced from PubChem (CID 141266455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).