1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]-4-[6-(2,2-dimethylpropoxy)-3-methylidenehexyl]triazole

C25H45N3O2 — CID 58408791

IUPAC1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]-4-[6-(2,2-dimethylpropoxy)-3-methylidenehexyl]triazole
SMILESC=C(CCCOCC(C)(C)C)CCc1cn(CCOCCCC(=C)C(C)(C)C)nn1
InChIInChI=1S/C25H45N3O2/c1-21(11-9-17-30-20-24(3,4)5)13-14-23-19-28(27-26-23)15-18-29-16-10-12-22(2)25(6,7)8/h19H,1-2,9-18,20H2,3-8H3
InChIKeyYGTJMSMIPFRQFA-UHFFFAOYSA-N
MW419.65 g/mol
LogP6.01
Rot. Bonds15

About 1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]-4-[6-(2,2-dimethylpropoxy)-3-methylidenehexyl]triazole

1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]-4-[6-(2,2-dimethylpropoxy)-3-methylidenehexyl]triazole (PubChem CID 58408791) has the molecular formula C25H45N3O2 and a molecular weight of 419.65 g/mol. Its IUPAC name is 1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]-4-[6-(2,2-dimethylpropoxy)-3-methylidenehexyl]triazole.

Molecular Properties

Compound Name1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]-4-[6-(2,2-dimethylpropoxy)-3-methylidenehexyl]triazole
PubChem CID58408791
Molecular FormulaC25H45N3O2
Molecular Weight419.65 g/mol
Exact Mass419.35
IUPAC Name1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]-4-[6-(2,2-dimethylpropoxy)-3-methylidenehexyl]triazole
SMILESC=C(CCCOCC(C)(C)C)CCc1cn(CCOCCCC(=C)C(C)(C)C)nn1
InChIInChI=1S/C25H45N3O2/c1-21(11-9-17-30-20-24(3,4)5)13-14-23-19-28(27-26-23)15-18-29-16-10-12-22(2)25(6,7)8/h19H,1-2,9-18,20H2,3-8H3
InChIKeyYGTJMSMIPFRQFA-UHFFFAOYSA-N
XLogP6.01
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.65
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]-4-[6-(2,2-dimethylpropoxy)-3-methylidenehexyl]triazole?
The IUPAC name of 1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]-4-[6-(2,2-dimethylpropoxy)-3-methylidenehexyl]triazole (CID 58408791) is 1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]-4-[6-(2,2-dimethylpropoxy)-3-methylidenehexyl]triazole.
What is the SMILES notation for 1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]-4-[6-(2,2-dimethylpropoxy)-3-methylidenehexyl]triazole?
The canonical SMILES for 1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]-4-[6-(2,2-dimethylpropoxy)-3-methylidenehexyl]triazole is C=C(CCCOCC(C)(C)C)CCc1cn(CCOCCCC(=C)C(C)(C)C)nn1.
What is the InChIKey of 1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]-4-[6-(2,2-dimethylpropoxy)-3-methylidenehexyl]triazole?
The InChIKey is YGTJMSMIPFRQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N3O2/c1-21(11-9-17-30-20-24(3,4)5)13-14-23-19-28(27-26-23)15-18-29-16-10-12-22(2)25(6,7)8/h19H,1-2,9-18,20H2,3-8H3.
What are the key properties of 1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]-4-[6-(2,2-dimethylpropoxy)-3-methylidenehexyl]triazole?
1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]-4-[6-(2,2-dimethylpropoxy)-3-methylidenehexyl]triazole has a molecular weight of 419.65 g/mol, XLogP of 6.01, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]-4-[6-(2,2-dimethylpropoxy)-3-methylidenehexyl]triazole is sourced from PubChem (CID 58408791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).