2-(2-methoxyacetyl)-2-(5-methylpyridine-3-carbonyl)hexanedioic acid

C16H19NO7 — CID 150745704

IUPAC2-(2-methoxyacetyl)-2-(5-methylpyridine-3-carbonyl)hexanedioic acid
SMILESCOCC(=O)C(CCCC(=O)O)(C(=O)O)C(=O)c1cncc(C)c1
InChIInChI=1S/C16H19NO7/c1-10-6-11(8-17-7-10)14(21)16(15(22)23,12(18)9-24-2)5-3-4-13(19)20/h6-8H,3-5,9H2,1-2H3,(H,19,20)(H,22,23)
InChIKeyJUUHXYSQLLMSBI-UHFFFAOYSA-N
MW337.33 g/mol
LogP1.11
Rot. Bonds10

About 2-(2-methoxyacetyl)-2-(5-methylpyridine-3-carbonyl)hexanedioic acid

2-(2-methoxyacetyl)-2-(5-methylpyridine-3-carbonyl)hexanedioic acid (PubChem CID 150745704) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is 2-(2-methoxyacetyl)-2-(5-methylpyridine-3-carbonyl)hexanedioic acid.

Molecular Properties

Compound Name2-(2-methoxyacetyl)-2-(5-methylpyridine-3-carbonyl)hexanedioic acid
PubChem CID150745704
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name2-(2-methoxyacetyl)-2-(5-methylpyridine-3-carbonyl)hexanedioic acid
SMILESCOCC(=O)C(CCCC(=O)O)(C(=O)O)C(=O)c1cncc(C)c1
InChIInChI=1S/C16H19NO7/c1-10-6-11(8-17-7-10)14(21)16(15(22)23,12(18)9-24-2)5-3-4-13(19)20/h6-8H,3-5,9H2,1-2H3,(H,19,20)(H,22,23)
InChIKeyJUUHXYSQLLMSBI-UHFFFAOYSA-N
XLogP1.11
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyacetyl)-2-(5-methylpyridine-3-carbonyl)hexanedioic acid?
The IUPAC name of 2-(2-methoxyacetyl)-2-(5-methylpyridine-3-carbonyl)hexanedioic acid (CID 150745704) is 2-(2-methoxyacetyl)-2-(5-methylpyridine-3-carbonyl)hexanedioic acid.
What is the SMILES notation for 2-(2-methoxyacetyl)-2-(5-methylpyridine-3-carbonyl)hexanedioic acid?
The canonical SMILES for 2-(2-methoxyacetyl)-2-(5-methylpyridine-3-carbonyl)hexanedioic acid is COCC(=O)C(CCCC(=O)O)(C(=O)O)C(=O)c1cncc(C)c1.
What is the InChIKey of 2-(2-methoxyacetyl)-2-(5-methylpyridine-3-carbonyl)hexanedioic acid?
The InChIKey is JUUHXYSQLLMSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO7/c1-10-6-11(8-17-7-10)14(21)16(15(22)23,12(18)9-24-2)5-3-4-13(19)20/h6-8H,3-5,9H2,1-2H3,(H,19,20)(H,22,23).
What are the key properties of 2-(2-methoxyacetyl)-2-(5-methylpyridine-3-carbonyl)hexanedioic acid?
2-(2-methoxyacetyl)-2-(5-methylpyridine-3-carbonyl)hexanedioic acid has a molecular weight of 337.33 g/mol, XLogP of 1.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyacetyl)-2-(5-methylpyridine-3-carbonyl)hexanedioic acid is sourced from PubChem (CID 150745704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).