4-(3-ethyloctan-3-yloxy)-2-(3-methylbutyl)phenol;4-(2-methoxyphenyl)triazine

C31H45N3O3 — CID 90106626

IUPAC4-(3-ethyloctan-3-yloxy)-2-(3-methylbutyl)phenol;4-(2-methoxyphenyl)triazine
SMILESCCCCCC(CC)(CC)Oc1ccc(O)c(CCC(C)C)c1.COc1ccccc1-c1ccnnn1
InChIInChI=1S/C21H36O2.C10H9N3O/c1-6-9-10-15-21(7-2,8-3)23-19-13-14-20(22)18(16-19)12-11-17(4)5;1-14-10-5-3-2-4-8(10)9-6-7-11-13-12-9/h13-14,16-17,22H,6-12,15H2,1-5H3;2-7H,1H3
InChIKeyXEZMLZYWJJLVGK-UHFFFAOYSA-N
MW507.72 g/mol
LogP8.05
Rot. Bonds13

About 4-(3-ethyloctan-3-yloxy)-2-(3-methylbutyl)phenol;4-(2-methoxyphenyl)triazine

4-(3-ethyloctan-3-yloxy)-2-(3-methylbutyl)phenol;4-(2-methoxyphenyl)triazine (PubChem CID 90106626) has the molecular formula C31H45N3O3 and a molecular weight of 507.72 g/mol. Its IUPAC name is 4-(3-ethyloctan-3-yloxy)-2-(3-methylbutyl)phenol;4-(2-methoxyphenyl)triazine.

Molecular Properties

Compound Name4-(3-ethyloctan-3-yloxy)-2-(3-methylbutyl)phenol;4-(2-methoxyphenyl)triazine
PubChem CID90106626
Molecular FormulaC31H45N3O3
Molecular Weight507.72 g/mol
Exact Mass507.35
IUPAC Name4-(3-ethyloctan-3-yloxy)-2-(3-methylbutyl)phenol;4-(2-methoxyphenyl)triazine
SMILESCCCCCC(CC)(CC)Oc1ccc(O)c(CCC(C)C)c1.COc1ccccc1-c1ccnnn1
InChIInChI=1S/C21H36O2.C10H9N3O/c1-6-9-10-15-21(7-2,8-3)23-19-13-14-20(22)18(16-19)12-11-17(4)5;1-14-10-5-3-2-4-8(10)9-6-7-11-13-12-9/h13-14,16-17,22H,6-12,15H2,1-5H3;2-7H,1H3
InChIKeyXEZMLZYWJJLVGK-UHFFFAOYSA-N
XLogP8.05
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-ethyloctan-3-yloxy)-2-(3-methylbutyl)phenol;4-(2-methoxyphenyl)triazine?
The IUPAC name of 4-(3-ethyloctan-3-yloxy)-2-(3-methylbutyl)phenol;4-(2-methoxyphenyl)triazine (CID 90106626) is 4-(3-ethyloctan-3-yloxy)-2-(3-methylbutyl)phenol;4-(2-methoxyphenyl)triazine.
What is the SMILES notation for 4-(3-ethyloctan-3-yloxy)-2-(3-methylbutyl)phenol;4-(2-methoxyphenyl)triazine?
The canonical SMILES for 4-(3-ethyloctan-3-yloxy)-2-(3-methylbutyl)phenol;4-(2-methoxyphenyl)triazine is CCCCCC(CC)(CC)Oc1ccc(O)c(CCC(C)C)c1.COc1ccccc1-c1ccnnn1.
What is the InChIKey of 4-(3-ethyloctan-3-yloxy)-2-(3-methylbutyl)phenol;4-(2-methoxyphenyl)triazine?
The InChIKey is XEZMLZYWJJLVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2.C10H9N3O/c1-6-9-10-15-21(7-2,8-3)23-19-13-14-20(22)18(16-19)12-11-17(4)5;1-14-10-5-3-2-4-8(10)9-6-7-11-13-12-9/h13-14,16-17,22H,6-12,15H2,1-5H3;2-7H,1H3.
What are the key properties of 4-(3-ethyloctan-3-yloxy)-2-(3-methylbutyl)phenol;4-(2-methoxyphenyl)triazine?
4-(3-ethyloctan-3-yloxy)-2-(3-methylbutyl)phenol;4-(2-methoxyphenyl)triazine has a molecular weight of 507.72 g/mol, XLogP of 8.05, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyloctan-3-yloxy)-2-(3-methylbutyl)phenol;4-(2-methoxyphenyl)triazine is sourced from PubChem (CID 90106626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).