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

C14H20N2O4 — CID 175496787

IUPAC6-oxo-6-[(3,5,6-trimethylpyrazin-2-yl)methoxy]hexanoic acid
SMILESCc1nc(C)c(COC(=O)CCCCC(=O)O)nc1C
InChIInChI=1S/C14H20N2O4/c1-9-10(2)16-12(11(3)15-9)8-20-14(19)7-5-4-6-13(17)18/h4-8H2,1-3H3,(H,17,18)
InChIKeyKXIMFKLSEHCZLD-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.09
Rot. Bonds7

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

6-oxo-6-[(3,5,6-trimethylpyrazin-2-yl)methoxy]hexanoic acid (PubChem CID 175496787) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 6-oxo-6-[(3,5,6-trimethylpyrazin-2-yl)methoxy]hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-[(3,5,6-trimethylpyrazin-2-yl)methoxy]hexanoic acid
PubChem CID175496787
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name6-oxo-6-[(3,5,6-trimethylpyrazin-2-yl)methoxy]hexanoic acid
SMILESCc1nc(C)c(COC(=O)CCCCC(=O)O)nc1C
InChIInChI=1S/C14H20N2O4/c1-9-10(2)16-12(11(3)15-9)8-20-14(19)7-5-4-6-13(17)18/h4-8H2,1-3H3,(H,17,18)
InChIKeyKXIMFKLSEHCZLD-UHFFFAOYSA-N
XLogP2.09
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-oxo-6-[(3,5,6-trimethylpyrazin-2-yl)methoxy]hexanoic acid?
The IUPAC name of 6-oxo-6-[(3,5,6-trimethylpyrazin-2-yl)methoxy]hexanoic acid (CID 175496787) is 6-oxo-6-[(3,5,6-trimethylpyrazin-2-yl)methoxy]hexanoic acid.
What is the SMILES notation for 6-oxo-6-[(3,5,6-trimethylpyrazin-2-yl)methoxy]hexanoic acid?
The canonical SMILES for 6-oxo-6-[(3,5,6-trimethylpyrazin-2-yl)methoxy]hexanoic acid is Cc1nc(C)c(COC(=O)CCCCC(=O)O)nc1C.
What is the InChIKey of 6-oxo-6-[(3,5,6-trimethylpyrazin-2-yl)methoxy]hexanoic acid?
The InChIKey is KXIMFKLSEHCZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9-10(2)16-12(11(3)15-9)8-20-14(19)7-5-4-6-13(17)18/h4-8H2,1-3H3,(H,17,18).
What are the key properties of 6-oxo-6-[(3,5,6-trimethylpyrazin-2-yl)methoxy]hexanoic acid?
6-oxo-6-[(3,5,6-trimethylpyrazin-2-yl)methoxy]hexanoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-[(3,5,6-trimethylpyrazin-2-yl)methoxy]hexanoic acid is sourced from PubChem (CID 175496787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).