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

C22H39N3O6 — CID 58192827

IUPAC2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)CCOCCOC(=O)CCc1cn(CCOCCOC(=O)C(C)(C)C)nn1
InChIInChI=1S/C22H39N3O6/c1-21(2,3)9-11-28-13-15-30-19(26)8-7-18-17-25(24-23-18)10-12-29-14-16-31-20(27)22(4,5)6/h17H,7-16H2,1-6H3
InChIKeySSDVPVFHEIRDTH-UHFFFAOYSA-N
MW441.57 g/mol
LogP2.81
Rot. Bonds14

About 2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]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 (PubChem CID 58192827) has the molecular formula C22H39N3O6 and a molecular weight of 441.57 g/mol. Its IUPAC name is 2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate
PubChem CID58192827
Molecular FormulaC22H39N3O6
Molecular Weight441.57 g/mol
Exact Mass441.28
IUPAC Name2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)CCOCCOC(=O)CCc1cn(CCOCCOC(=O)C(C)(C)C)nn1
InChIInChI=1S/C22H39N3O6/c1-21(2,3)9-11-28-13-15-30-19(26)8-7-18-17-25(24-23-18)10-12-29-14-16-31-20(27)22(4,5)6/h17H,7-16H2,1-6H3
InChIKeySSDVPVFHEIRDTH-UHFFFAOYSA-N
XLogP2.81
TPSA101.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.81
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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Related Compounds

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
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
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]propanoate
CID 58408691
2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate
CID 129076722
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-[6-(3,3-dimethylbutoxy)-3-methylidenehexyl]-1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]triazole
CID 58408548
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
1-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole
CID 174340368
4-tert-butyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole
CID 166022996
4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one
CID 167447960
4-(3,3-dimethylbutyl)-1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazole
CID 170092527

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate (CID 58192827) is 2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate is CC(C)(C)CCOCCOC(=O)CCc1cn(CCOCCOC(=O)C(C)(C)C)nn1.
What is the InChIKey of 2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate?
The InChIKey is SSDVPVFHEIRDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O6/c1-21(2,3)9-11-28-13-15-30-19(26)8-7-18-17-25(24-23-18)10-12-29-14-16-31-20(27)22(4,5)6/h17H,7-16H2,1-6H3.
What are the key properties of 2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]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 has a molecular weight of 441.57 g/mol, XLogP of 2.81, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58192827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).