2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-2-pyridinyl]acetic acid

C25H43NO11 — CID 69401515

IUPAC2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-2-pyridinyl]acetic acid
SMILESCOCCOCCOC(CCc1cccnc1CC(=O)O)(OCCOCCOC)OCCOCCOC
InChIInChI=1S/C25H43NO11/c1-29-9-12-32-15-18-35-25(36-19-16-33-13-10-30-2,37-20-17-34-14-11-31-3)7-6-22-5-4-8-26-23(22)21-24(27)28/h4-5,8H,6-7,9-21H2,1-3H3,(H,27,28)
InChIKeyOTZMIJRULRKLLS-UHFFFAOYSA-N
MW533.62 g/mol
LogP1.33
Rot. Bonds26

About 2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-2-pyridinyl]acetic acid

2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-2-pyridinyl]acetic acid (PubChem CID 69401515) has the molecular formula C25H43NO11 and a molecular weight of 533.62 g/mol. Its IUPAC name is 2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-2-pyridinyl]acetic acid
PubChem CID69401515
Molecular FormulaC25H43NO11
Molecular Weight533.62 g/mol
Exact Mass533.28
IUPAC Name2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-2-pyridinyl]acetic acid
SMILESCOCCOCCOC(CCc1cccnc1CC(=O)O)(OCCOCCOC)OCCOCCOC
InChIInChI=1S/C25H43NO11/c1-29-9-12-32-15-18-35-25(36-19-16-33-13-10-30-2,37-20-17-34-14-11-31-3)7-6-22-5-4-8-26-23(22)21-24(27)28/h4-5,8H,6-7,9-21H2,1-3H3,(H,27,28)
InChIKeyOTZMIJRULRKLLS-UHFFFAOYSA-N
XLogP1.33
TPSA133.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-2-pyridinyl]acetic acid?
The IUPAC name of 2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-2-pyridinyl]acetic acid (CID 69401515) is 2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-2-pyridinyl]acetic acid is COCCOCCOC(CCc1cccnc1CC(=O)O)(OCCOCCOC)OCCOCCOC.
What is the InChIKey of 2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-2-pyridinyl]acetic acid?
The InChIKey is OTZMIJRULRKLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO11/c1-29-9-12-32-15-18-35-25(36-19-16-33-13-10-30-2,37-20-17-34-14-11-31-3)7-6-22-5-4-8-26-23(22)21-24(27)28/h4-5,8H,6-7,9-21H2,1-3H3,(H,27,28).
What are the key properties of 2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-2-pyridinyl]acetic acid?
2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-2-pyridinyl]acetic acid has a molecular weight of 533.62 g/mol, XLogP of 1.33, 26 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-2-pyridinyl]acetic acid is sourced from PubChem (CID 69401515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).