4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-[2-[2-[(Z)-prop-1-enyl]peroxyethoxy]ethyl]triazole

C17H31N3O7 — CID 58559424

IUPAC4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-[2-[2-[(Z)-prop-1-enyl]peroxyethoxy]ethyl]triazole
SMILESC/C=C\OOCCOCCn1cc(COCCOCCOCCOC)nn1
InChIInChI=1S/C17H31N3O7/c1-3-5-26-27-14-13-22-6-4-20-15-17(18-19-20)16-25-12-11-24-10-9-23-8-7-21-2/h3,5,15H,4,6-14,16H2,1-2H3/b5-3-
InChIKeyPADTYOQYXAAERQ-HYXAFXHYSA-N
MW389.45 g/mol
LogP0.97
Rot. Bonds19

About 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-[2-[2-[(Z)-prop-1-enyl]peroxyethoxy]ethyl]triazole

4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-[2-[2-[(Z)-prop-1-enyl]peroxyethoxy]ethyl]triazole (PubChem CID 58559424) has the molecular formula C17H31N3O7 and a molecular weight of 389.45 g/mol. Its IUPAC name is 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-[2-[2-[(Z)-prop-1-enyl]peroxyethoxy]ethyl]triazole.

Molecular Properties

Compound Name4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-[2-[2-[(Z)-prop-1-enyl]peroxyethoxy]ethyl]triazole
PubChem CID58559424
Molecular FormulaC17H31N3O7
Molecular Weight389.45 g/mol
Exact Mass389.22
IUPAC Name4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-[2-[2-[(Z)-prop-1-enyl]peroxyethoxy]ethyl]triazole
SMILESC/C=C\OOCCOCCn1cc(COCCOCCOCCOC)nn1
InChIInChI=1S/C17H31N3O7/c1-3-5-26-27-14-13-22-6-4-20-15-17(18-19-20)16-25-12-11-24-10-9-23-8-7-21-2/h3,5,15H,4,6-14,16H2,1-2H3/b5-3-
InChIKeyPADTYOQYXAAERQ-HYXAFXHYSA-N
XLogP0.97
TPSA95.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-[2-[2-[(Z)-prop-1-enyl]peroxyethoxy]ethyl]triazole?
The IUPAC name of 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-[2-[2-[(Z)-prop-1-enyl]peroxyethoxy]ethyl]triazole (CID 58559424) is 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-[2-[2-[(Z)-prop-1-enyl]peroxyethoxy]ethyl]triazole.
What is the SMILES notation for 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-[2-[2-[(Z)-prop-1-enyl]peroxyethoxy]ethyl]triazole?
The canonical SMILES for 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-[2-[2-[(Z)-prop-1-enyl]peroxyethoxy]ethyl]triazole is C/C=C\OOCCOCCn1cc(COCCOCCOCCOC)nn1.
What is the InChIKey of 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-[2-[2-[(Z)-prop-1-enyl]peroxyethoxy]ethyl]triazole?
The InChIKey is PADTYOQYXAAERQ-HYXAFXHYSA-N. The full InChI is InChI=1S/C17H31N3O7/c1-3-5-26-27-14-13-22-6-4-20-15-17(18-19-20)16-25-12-11-24-10-9-23-8-7-21-2/h3,5,15H,4,6-14,16H2,1-2H3/b5-3-.
What are the key properties of 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-[2-[2-[(Z)-prop-1-enyl]peroxyethoxy]ethyl]triazole?
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-[2-[2-[(Z)-prop-1-enyl]peroxyethoxy]ethyl]triazole has a molecular weight of 389.45 g/mol, XLogP of 0.97, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-[2-[2-[(Z)-prop-1-enyl]peroxyethoxy]ethyl]triazole is sourced from PubChem (CID 58559424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).