4-[[1-(2-ethoxyethyl)triazol-4-yl]methoxy]-2,2-dimethylbutanoic acid

C13H23N3O4 — CID 163968135

IUPAC4-[[1-(2-ethoxyethyl)triazol-4-yl]methoxy]-2,2-dimethylbutanoic acid
SMILESCCOCCn1cc(COCCC(C)(C)C(=O)O)nn1
InChIInChI=1S/C13H23N3O4/c1-4-19-8-6-16-9-11(14-15-16)10-20-7-5-13(2,3)12(17)18/h9H,4-8,10H2,1-3H3,(H,17,18)
InChIKeySNQGRYFUPUKVMR-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.33
Rot. Bonds10

About 4-[[1-(2-ethoxyethyl)triazol-4-yl]methoxy]-2,2-dimethylbutanoic acid

4-[[1-(2-ethoxyethyl)triazol-4-yl]methoxy]-2,2-dimethylbutanoic acid (PubChem CID 163968135) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[[1-(2-ethoxyethyl)triazol-4-yl]methoxy]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[1-(2-ethoxyethyl)triazol-4-yl]methoxy]-2,2-dimethylbutanoic acid
PubChem CID163968135
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name4-[[1-(2-ethoxyethyl)triazol-4-yl]methoxy]-2,2-dimethylbutanoic acid
SMILESCCOCCn1cc(COCCC(C)(C)C(=O)O)nn1
InChIInChI=1S/C13H23N3O4/c1-4-19-8-6-16-9-11(14-15-16)10-20-7-5-13(2,3)12(17)18/h9H,4-8,10H2,1-3H3,(H,17,18)
InChIKeySNQGRYFUPUKVMR-UHFFFAOYSA-N
XLogP1.33
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid
CID 116735117
5-[1-(2-ethoxyethyl)triazol-4-yl]pentanoic acid
CID 104538690
1-(2,2-dimethylpropyl)-4-(ethoxymethyl)triazole
CID 137417176
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-(propan-2-yloxymethyl)triazole
CID 144977277
N-[[1-[2-(3,3-dimethylbutoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 66224811
3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid
CID 107461014
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-pentyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138737681
1-[2-(2-ethoxyethoxy)ethyl]-4-pentyltriazole
CID 167478835
2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate
CID 129076722
[1-[2-(3-methoxy-3-methylbutoxy)ethyl]triazol-4-yl]methanamine
CID 106667738
4-[2-[2-[2-(4-ethyltriazol-1-yl)ethoxy]ethoxy]ethoxy]butan-2-one
CID 167077241
1-(2-ethoxyethyl)triazole-4-carbaldehyde
CID 66215370

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-ethoxyethyl)triazol-4-yl]methoxy]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[1-(2-ethoxyethyl)triazol-4-yl]methoxy]-2,2-dimethylbutanoic acid (CID 163968135) is 4-[[1-(2-ethoxyethyl)triazol-4-yl]methoxy]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[1-(2-ethoxyethyl)triazol-4-yl]methoxy]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[1-(2-ethoxyethyl)triazol-4-yl]methoxy]-2,2-dimethylbutanoic acid is CCOCCn1cc(COCCC(C)(C)C(=O)O)nn1.
What is the InChIKey of 4-[[1-(2-ethoxyethyl)triazol-4-yl]methoxy]-2,2-dimethylbutanoic acid?
The InChIKey is SNQGRYFUPUKVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-4-19-8-6-16-9-11(14-15-16)10-20-7-5-13(2,3)12(17)18/h9H,4-8,10H2,1-3H3,(H,17,18).
What are the key properties of 4-[[1-(2-ethoxyethyl)triazol-4-yl]methoxy]-2,2-dimethylbutanoic acid?
4-[[1-(2-ethoxyethyl)triazol-4-yl]methoxy]-2,2-dimethylbutanoic acid has a molecular weight of 285.34 g/mol, XLogP of 1.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-ethoxyethyl)triazol-4-yl]methoxy]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 163968135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).