4-[2-[2-[[2-(but-3-ynoxymethyl)-2-(methoxymethyl)butoxy]methyl]-2-ethylbutoxy]ethyl]-1-ethyltriazole

C24H43N3O4 — CID 118372634

IUPAC4-[2-[2-[[2-(but-3-ynoxymethyl)-2-(methoxymethyl)butoxy]methyl]-2-ethylbutoxy]ethyl]-1-ethyltriazole
SMILESC#CCCOCC(CC)(COC)COCC(CC)(CC)COCCc1cn(CC)nn1
InChIInChI=1S/C24H43N3O4/c1-7-12-14-29-20-24(10-4,17-28-6)21-31-19-23(8-2,9-3)18-30-15-13-22-16-27(11-5)26-25-22/h1,16H,8-15,17-21H2,2-6H3
InChIKeyJPCZJIJWOKRLFX-UHFFFAOYSA-N
MW437.63 g/mol
LogP3.76
Rot. Bonds19

About 4-[2-[2-[[2-(but-3-ynoxymethyl)-2-(methoxymethyl)butoxy]methyl]-2-ethylbutoxy]ethyl]-1-ethyltriazole

4-[2-[2-[[2-(but-3-ynoxymethyl)-2-(methoxymethyl)butoxy]methyl]-2-ethylbutoxy]ethyl]-1-ethyltriazole (PubChem CID 118372634) has the molecular formula C24H43N3O4 and a molecular weight of 437.63 g/mol. Its IUPAC name is 4-[2-[2-[[2-(but-3-ynoxymethyl)-2-(methoxymethyl)butoxy]methyl]-2-ethylbutoxy]ethyl]-1-ethyltriazole.

Molecular Properties

Compound Name4-[2-[2-[[2-(but-3-ynoxymethyl)-2-(methoxymethyl)butoxy]methyl]-2-ethylbutoxy]ethyl]-1-ethyltriazole
PubChem CID118372634
Molecular FormulaC24H43N3O4
Molecular Weight437.63 g/mol
Exact Mass437.33
IUPAC Name4-[2-[2-[[2-(but-3-ynoxymethyl)-2-(methoxymethyl)butoxy]methyl]-2-ethylbutoxy]ethyl]-1-ethyltriazole
SMILESC#CCCOCC(CC)(COC)COCC(CC)(CC)COCCc1cn(CC)nn1
InChIInChI=1S/C24H43N3O4/c1-7-12-14-29-20-24(10-4,17-28-6)21-31-19-23(8-2,9-3)18-30-15-13-22-16-27(11-5)26-25-22/h1,16H,8-15,17-21H2,2-6H3
InChIKeyJPCZJIJWOKRLFX-UHFFFAOYSA-N
XLogP3.76
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[2-(but-3-ynoxymethyl)-2-(methoxymethyl)butoxy]methyl]-2-ethylbutoxy]ethyl]-1-ethyltriazole?
The IUPAC name of 4-[2-[2-[[2-(but-3-ynoxymethyl)-2-(methoxymethyl)butoxy]methyl]-2-ethylbutoxy]ethyl]-1-ethyltriazole (CID 118372634) is 4-[2-[2-[[2-(but-3-ynoxymethyl)-2-(methoxymethyl)butoxy]methyl]-2-ethylbutoxy]ethyl]-1-ethyltriazole.
What is the SMILES notation for 4-[2-[2-[[2-(but-3-ynoxymethyl)-2-(methoxymethyl)butoxy]methyl]-2-ethylbutoxy]ethyl]-1-ethyltriazole?
The canonical SMILES for 4-[2-[2-[[2-(but-3-ynoxymethyl)-2-(methoxymethyl)butoxy]methyl]-2-ethylbutoxy]ethyl]-1-ethyltriazole is C#CCCOCC(CC)(COC)COCC(CC)(CC)COCCc1cn(CC)nn1.
What is the InChIKey of 4-[2-[2-[[2-(but-3-ynoxymethyl)-2-(methoxymethyl)butoxy]methyl]-2-ethylbutoxy]ethyl]-1-ethyltriazole?
The InChIKey is JPCZJIJWOKRLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N3O4/c1-7-12-14-29-20-24(10-4,17-28-6)21-31-19-23(8-2,9-3)18-30-15-13-22-16-27(11-5)26-25-22/h1,16H,8-15,17-21H2,2-6H3.
What are the key properties of 4-[2-[2-[[2-(but-3-ynoxymethyl)-2-(methoxymethyl)butoxy]methyl]-2-ethylbutoxy]ethyl]-1-ethyltriazole?
4-[2-[2-[[2-(but-3-ynoxymethyl)-2-(methoxymethyl)butoxy]methyl]-2-ethylbutoxy]ethyl]-1-ethyltriazole has a molecular weight of 437.63 g/mol, XLogP of 3.76, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[2-(but-3-ynoxymethyl)-2-(methoxymethyl)butoxy]methyl]-2-ethylbutoxy]ethyl]-1-ethyltriazole is sourced from PubChem (CID 118372634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).