4-(2,4-dimethylpentan-2-yl)-1-[8-(3,3-dimethylpentan-2-yloxy)-7,7-dimethylnonan-2-yl]triazole

C27H53N3O — CID 166889047

IUPAC4-(2,4-dimethylpentan-2-yl)-1-[8-(3,3-dimethylpentan-2-yloxy)-7,7-dimethylnonan-2-yl]triazole
SMILESCCC(C)(C)C(C)OC(C)C(C)(C)CCCCC(C)n1cc(C(C)(C)CC(C)C)nn1
InChIInChI=1S/C27H53N3O/c1-13-25(7,8)22(5)31-23(6)26(9,10)17-15-14-16-21(4)30-19-24(28-29-30)27(11,12)18-20(2)3/h19-23H,13-18H2,1-12H3
InChIKeyLUQWMVDBMDZESJ-UHFFFAOYSA-N
MW435.74 g/mol
LogP7.98
Rot. Bonds14

About 4-(2,4-dimethylpentan-2-yl)-1-[8-(3,3-dimethylpentan-2-yloxy)-7,7-dimethylnonan-2-yl]triazole

4-(2,4-dimethylpentan-2-yl)-1-[8-(3,3-dimethylpentan-2-yloxy)-7,7-dimethylnonan-2-yl]triazole (PubChem CID 166889047) has the molecular formula C27H53N3O and a molecular weight of 435.74 g/mol. Its IUPAC name is 4-(2,4-dimethylpentan-2-yl)-1-[8-(3,3-dimethylpentan-2-yloxy)-7,7-dimethylnonan-2-yl]triazole.

Molecular Properties

Compound Name4-(2,4-dimethylpentan-2-yl)-1-[8-(3,3-dimethylpentan-2-yloxy)-7,7-dimethylnonan-2-yl]triazole
PubChem CID166889047
Molecular FormulaC27H53N3O
Molecular Weight435.74 g/mol
Exact Mass435.42
IUPAC Name4-(2,4-dimethylpentan-2-yl)-1-[8-(3,3-dimethylpentan-2-yloxy)-7,7-dimethylnonan-2-yl]triazole
SMILESCCC(C)(C)C(C)OC(C)C(C)(C)CCCCC(C)n1cc(C(C)(C)CC(C)C)nn1
InChIInChI=1S/C27H53N3O/c1-13-25(7,8)22(5)31-23(6)26(9,10)17-15-14-16-21(4)30-19-24(28-29-30)27(11,12)18-20(2)3/h19-23H,13-18H2,1-12H3
InChIKeyLUQWMVDBMDZESJ-UHFFFAOYSA-N
XLogP7.98
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.74
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylpentan-2-yl)-1-[8-(3,3-dimethylpentan-2-yloxy)-7,7-dimethylnonan-2-yl]triazole?
The IUPAC name of 4-(2,4-dimethylpentan-2-yl)-1-[8-(3,3-dimethylpentan-2-yloxy)-7,7-dimethylnonan-2-yl]triazole (CID 166889047) is 4-(2,4-dimethylpentan-2-yl)-1-[8-(3,3-dimethylpentan-2-yloxy)-7,7-dimethylnonan-2-yl]triazole.
What is the SMILES notation for 4-(2,4-dimethylpentan-2-yl)-1-[8-(3,3-dimethylpentan-2-yloxy)-7,7-dimethylnonan-2-yl]triazole?
The canonical SMILES for 4-(2,4-dimethylpentan-2-yl)-1-[8-(3,3-dimethylpentan-2-yloxy)-7,7-dimethylnonan-2-yl]triazole is CCC(C)(C)C(C)OC(C)C(C)(C)CCCCC(C)n1cc(C(C)(C)CC(C)C)nn1.
What is the InChIKey of 4-(2,4-dimethylpentan-2-yl)-1-[8-(3,3-dimethylpentan-2-yloxy)-7,7-dimethylnonan-2-yl]triazole?
The InChIKey is LUQWMVDBMDZESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N3O/c1-13-25(7,8)22(5)31-23(6)26(9,10)17-15-14-16-21(4)30-19-24(28-29-30)27(11,12)18-20(2)3/h19-23H,13-18H2,1-12H3.
What are the key properties of 4-(2,4-dimethylpentan-2-yl)-1-[8-(3,3-dimethylpentan-2-yloxy)-7,7-dimethylnonan-2-yl]triazole?
4-(2,4-dimethylpentan-2-yl)-1-[8-(3,3-dimethylpentan-2-yloxy)-7,7-dimethylnonan-2-yl]triazole has a molecular weight of 435.74 g/mol, XLogP of 7.98, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylpentan-2-yl)-1-[8-(3,3-dimethylpentan-2-yloxy)-7,7-dimethylnonan-2-yl]triazole is sourced from PubChem (CID 166889047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).