2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]propanoate

C20H37N3O7 — CID 58408691

IUPAC2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]propanoate
SMILESCOCCOCCOCCOCCOC(=O)CCc1cn(CCOC(C)(C)C)nn1
InChIInChI=1S/C20H37N3O7/c1-20(2,3)30-8-7-23-17-18(21-22-23)5-6-19(24)29-16-15-28-14-13-27-12-11-26-10-9-25-4/h17H,5-16H2,1-4H3
InChIKeyFHLYBRLWLPHIQI-UHFFFAOYSA-N
MW431.53 g/mol
LogP1.27
Rot. Bonds18

About 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]propanoate

2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]propanoate (PubChem CID 58408691) has the molecular formula C20H37N3O7 and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]propanoate.

Molecular Properties

Compound Name2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]propanoate
PubChem CID58408691
Molecular FormulaC20H37N3O7
Molecular Weight431.53 g/mol
Exact Mass431.26
IUPAC Name2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]propanoate
SMILESCOCCOCCOCCOCCOC(=O)CCc1cn(CCOC(C)(C)C)nn1
InChIInChI=1S/C20H37N3O7/c1-20(2,3)30-8-7-23-17-18(21-22-23)5-6-19(24)29-16-15-28-14-13-27-12-11-26-10-9-25-4/h17H,5-16H2,1-4H3
InChIKeyFHLYBRLWLPHIQI-UHFFFAOYSA-N
XLogP1.27
TPSA103.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate
CID 58192827
1-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole
CID 174340368
2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]ethanol
CID 112591367
5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid
CID 104538699
2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]ethanamine
CID 116641681
4-(2,2-dimethylpropyl)-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole
CID 164700684
2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate;2-(3,3-dimethylbutoxy)ethyl 2,2-dimethylpropanoate;3,3-dimethylbutyl 2,2-dimethylpropanoate;2,2,9,9-tetramethyldecan-3-one
CID 161028557
4-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole
CID 112591369
1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid
CID 112586978
3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid
CID 107461014
3-[1-[3-(2-methoxyethoxy)propyl]triazol-4-yl]propan-1-ol
CID 103412240
2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid
CID 116735187

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]propanoate?
The IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]propanoate (CID 58408691) is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]propanoate.
What is the SMILES notation for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]propanoate?
The canonical SMILES for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]propanoate is COCCOCCOCCOCCOC(=O)CCc1cn(CCOC(C)(C)C)nn1.
What is the InChIKey of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]propanoate?
The InChIKey is FHLYBRLWLPHIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O7/c1-20(2,3)30-8-7-23-17-18(21-22-23)5-6-19(24)29-16-15-28-14-13-27-12-11-26-10-9-25-4/h17H,5-16H2,1-4H3.
What are the key properties of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]propanoate?
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]propanoate has a molecular weight of 431.53 g/mol, XLogP of 1.27, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]propanoate is sourced from PubChem (CID 58408691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).