2-(3-ethyloctan-3-yloxy)phenol;4-(2-methylphenyl)triazine

C26H35N3O2 — CID 66702476

IUPAC2-(3-ethyloctan-3-yloxy)phenol;4-(2-methylphenyl)triazine
SMILESCCCCCC(CC)(CC)Oc1ccccc1O.Cc1ccccc1-c1ccnnn1
InChIInChI=1S/C16H26O2.C10H9N3/c1-4-7-10-13-16(5-2,6-3)18-15-12-9-8-11-14(15)17;1-8-4-2-3-5-9(8)10-6-7-11-13-12-10/h8-9,11-12,17H,4-7,10,13H2,1-3H3;2-7H,1H3
InChIKeyVUZMSNARBJIHLU-UHFFFAOYSA-N
MW421.59 g/mol
LogP6.76
Rot. Bonds9

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

2-(3-ethyloctan-3-yloxy)phenol;4-(2-methylphenyl)triazine (PubChem CID 66702476) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-(3-ethyloctan-3-yloxy)phenol;4-(2-methylphenyl)triazine.

Molecular Properties

Compound Name2-(3-ethyloctan-3-yloxy)phenol;4-(2-methylphenyl)triazine
PubChem CID66702476
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name2-(3-ethyloctan-3-yloxy)phenol;4-(2-methylphenyl)triazine
SMILESCCCCCC(CC)(CC)Oc1ccccc1O.Cc1ccccc1-c1ccnnn1
InChIInChI=1S/C16H26O2.C10H9N3/c1-4-7-10-13-16(5-2,6-3)18-15-12-9-8-11-14(15)17;1-8-4-2-3-5-9(8)10-6-7-11-13-12-10/h8-9,11-12,17H,4-7,10,13H2,1-3H3;2-7H,1H3
InChIKeyVUZMSNARBJIHLU-UHFFFAOYSA-N
XLogP6.76
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(3-ethyloctan-3-yloxy)phenol;4-(2-methylphenyl)triazine?
The IUPAC name of 2-(3-ethyloctan-3-yloxy)phenol;4-(2-methylphenyl)triazine (CID 66702476) is 2-(3-ethyloctan-3-yloxy)phenol;4-(2-methylphenyl)triazine.
What is the SMILES notation for 2-(3-ethyloctan-3-yloxy)phenol;4-(2-methylphenyl)triazine?
The canonical SMILES for 2-(3-ethyloctan-3-yloxy)phenol;4-(2-methylphenyl)triazine is CCCCCC(CC)(CC)Oc1ccccc1O.Cc1ccccc1-c1ccnnn1.
What is the InChIKey of 2-(3-ethyloctan-3-yloxy)phenol;4-(2-methylphenyl)triazine?
The InChIKey is VUZMSNARBJIHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.C10H9N3/c1-4-7-10-13-16(5-2,6-3)18-15-12-9-8-11-14(15)17;1-8-4-2-3-5-9(8)10-6-7-11-13-12-10/h8-9,11-12,17H,4-7,10,13H2,1-3H3;2-7H,1H3.
What are the key properties of 2-(3-ethyloctan-3-yloxy)phenol;4-(2-methylphenyl)triazine?
2-(3-ethyloctan-3-yloxy)phenol;4-(2-methylphenyl)triazine has a molecular weight of 421.59 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyloctan-3-yloxy)phenol;4-(2-methylphenyl)triazine is sourced from PubChem (CID 66702476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).