tert-butyl 2-[2-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate

C21H34BrNO8 — CID 134481656

IUPACtert-butyl 2-[2-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCC(C)(C)OC(=O)COCCOCCOCCOCCOCCOc1ccc(Br)cn1
InChIInChI=1S/C21H34BrNO8/c1-21(2,3)31-20(24)17-29-13-12-27-9-8-25-6-7-26-10-11-28-14-15-30-19-5-4-18(22)16-23-19/h4-5,16H,6-15,17H2,1-3H3
InChIKeyKLNRJXBQZXUHGR-UHFFFAOYSA-N
MW508.41 g/mol
LogP2.65
Rot. Bonds18

About tert-butyl 2-[2-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 134481656) has the molecular formula C21H34BrNO8 and a molecular weight of 508.41 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
PubChem CID134481656
Molecular FormulaC21H34BrNO8
Molecular Weight508.41 g/mol
Exact Mass507.15
IUPAC Nametert-butyl 2-[2-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCC(C)(C)OC(=O)COCCOCCOCCOCCOCCOc1ccc(Br)cn1
InChIInChI=1S/C21H34BrNO8/c1-21(2,3)31-20(24)17-29-13-12-27-9-8-25-6-7-26-10-11-28-14-15-30-19-5-4-18(22)16-23-19/h4-5,16H,6-15,17H2,1-3H3
InChIKeyKLNRJXBQZXUHGR-UHFFFAOYSA-N
XLogP2.65
TPSA94.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 tert-butyl 2-[2-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate (CID 134481656) is tert-butyl 2-[2-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate is CC(C)(C)OC(=O)COCCOCCOCCOCCOCCOc1ccc(Br)cn1.
What is the InChIKey of tert-butyl 2-[2-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The InChIKey is KLNRJXBQZXUHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BrNO8/c1-21(2,3)31-20(24)17-29-13-12-27-9-8-25-6-7-26-10-11-28-14-15-30-19-5-4-18(22)16-23-19/h4-5,16H,6-15,17H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
tert-butyl 2-[2-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 508.41 g/mol, XLogP of 2.65, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 134481656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).