2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate

C20H37N3O5 — CID 129076722

IUPAC2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCOCCn1cc(CCOCCOCCC(C)(C)C)nn1
InChIInChI=1S/C20H37N3O5/c1-17(2)19(24)28-15-14-27-11-8-23-16-18(21-22-23)6-9-25-12-13-26-10-7-20(3,4)5/h16-17H,6-15H2,1-5H3
InChIKeySIPFOOOIRRGLJI-UHFFFAOYSA-N
MW399.53 g/mol
LogP2.51
Rot. Bonds15

About 2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate

2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate (PubChem CID 129076722) has the molecular formula C20H37N3O5 and a molecular weight of 399.53 g/mol. Its IUPAC name is 2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate
PubChem CID129076722
Molecular FormulaC20H37N3O5
Molecular Weight399.53 g/mol
Exact Mass399.27
IUPAC Name2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCOCCn1cc(CCOCCOCCC(C)(C)C)nn1
InChIInChI=1S/C20H37N3O5/c1-17(2)19(24)28-15-14-27-11-8-23-16-18(21-22-23)6-9-25-12-13-26-10-7-20(3,4)5/h16-17H,6-15H2,1-5H3
InChIKeySIPFOOOIRRGLJI-UHFFFAOYSA-N
XLogP2.51
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[2-[5-[2-(3,3-dimethylbutoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(3,3-dimethylbutyl)triazole
CID 170094680
4-(3,3-dimethylbutyl)-1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazole
CID 170092527
1-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole
CID 174340368
N-[[1-[2-(3,3-dimethylbutoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 66224811
1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one
CID 171574479
4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one
CID 167447960
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
2-methyl-N-[2-[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]ethyl]propanamide
CID 157240697
4-[6-(3,3-dimethylbutoxy)-3-methylidenehexyl]-1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]triazole
CID 58408548
N-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]-N,2,2-trimethylpropanamide;2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-[4-[2-(3,3-dimethylbutoxy)ethoxymethyl]triazol-1-yl]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-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethyl 2,2-dimethylpropanoate;2-[2-[2-[4-[3-(3,3-dimethylbutoxy)-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate;2-[2-[4-[3-(3,3-dimethylbutoxy)-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate
CID 157289601
1-[3-(3,3-dimethylbutoxy)propyl]-4-(2-methylpropyl)triazole
CID 177117041

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate?
The IUPAC name of 2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate (CID 129076722) is 2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate is CC(C)C(=O)OCCOCCn1cc(CCOCCOCCC(C)(C)C)nn1.
What is the InChIKey of 2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate?
The InChIKey is SIPFOOOIRRGLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O5/c1-17(2)19(24)28-15-14-27-11-8-23-16-18(21-22-23)6-9-25-12-13-26-10-7-20(3,4)5/h16-17H,6-15H2,1-5H3.
What are the key properties of 2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate?
2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate has a molecular weight of 399.53 g/mol, XLogP of 2.51, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 129076722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).