2-[1-ethoxy-3-oxo-2-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]hexyl]propanedioic acid

C25H31NO6 — CID 69119379

IUPAC2-[1-ethoxy-3-oxo-2-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]hexyl]propanedioic acid
SMILESCCCC(=O)C(c1cccc(-c2c(C)cc(C)cc2C)n1)C(OCC)C(C(=O)O)C(=O)O
InChIInChI=1S/C25H31NO6/c1-6-9-19(27)21(23(32-7-2)22(24(28)29)25(30)31)18-11-8-10-17(26-18)20-15(4)12-14(3)13-16(20)5/h8,10-13,21-23H,6-7,9H2,1-5H3,(H,28,29)(H,30,31)
InChIKeyYTKWTCBYPKGKQI-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.32
Rot. Bonds11

About 2-[1-ethoxy-3-oxo-2-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]hexyl]propanedioic acid

2-[1-ethoxy-3-oxo-2-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]hexyl]propanedioic acid (PubChem CID 69119379) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-[1-ethoxy-3-oxo-2-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]hexyl]propanedioic acid.

Molecular Properties

Compound Name2-[1-ethoxy-3-oxo-2-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]hexyl]propanedioic acid
PubChem CID69119379
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name2-[1-ethoxy-3-oxo-2-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]hexyl]propanedioic acid
SMILESCCCC(=O)C(c1cccc(-c2c(C)cc(C)cc2C)n1)C(OCC)C(C(=O)O)C(=O)O
InChIInChI=1S/C25H31NO6/c1-6-9-19(27)21(23(32-7-2)22(24(28)29)25(30)31)18-11-8-10-17(26-18)20-15(4)12-14(3)13-16(20)5/h8,10-13,21-23H,6-7,9H2,1-5H3,(H,28,29)(H,30,31)
InChIKeyYTKWTCBYPKGKQI-UHFFFAOYSA-N
XLogP4.32
TPSA113.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-ethoxy-3-oxo-2-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]hexyl]propanedioic acid?
The IUPAC name of 2-[1-ethoxy-3-oxo-2-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]hexyl]propanedioic acid (CID 69119379) is 2-[1-ethoxy-3-oxo-2-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]hexyl]propanedioic acid.
What is the SMILES notation for 2-[1-ethoxy-3-oxo-2-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]hexyl]propanedioic acid?
The canonical SMILES for 2-[1-ethoxy-3-oxo-2-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]hexyl]propanedioic acid is CCCC(=O)C(c1cccc(-c2c(C)cc(C)cc2C)n1)C(OCC)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[1-ethoxy-3-oxo-2-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]hexyl]propanedioic acid?
The InChIKey is YTKWTCBYPKGKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-6-9-19(27)21(23(32-7-2)22(24(28)29)25(30)31)18-11-8-10-17(26-18)20-15(4)12-14(3)13-16(20)5/h8,10-13,21-23H,6-7,9H2,1-5H3,(H,28,29)(H,30,31).
What are the key properties of 2-[1-ethoxy-3-oxo-2-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]hexyl]propanedioic acid?
2-[1-ethoxy-3-oxo-2-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]hexyl]propanedioic acid has a molecular weight of 441.52 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethoxy-3-oxo-2-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]hexyl]propanedioic acid is sourced from PubChem (CID 69119379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).