4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-1-(3-methoxyphenyl)triazole

C20H27N3O2 — CID 53319649

IUPAC4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-1-(3-methoxyphenyl)triazole
SMILESCOc1cccc(-n2cc(COC/C=C(\C)CCC=C(C)C)nn2)c1
InChIInChI=1S/C20H27N3O2/c1-16(2)7-5-8-17(3)11-12-25-15-18-14-23(22-21-18)19-9-6-10-20(13-19)24-4/h6-7,9-11,13-14H,5,8,12,15H2,1-4H3/b17-11+
InChIKeyXCPQNWDCNUOCSA-GZTJUZNOSA-N
MW341.46 g/mol
LogP4.49
Rot. Bonds9

About 4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-1-(3-methoxyphenyl)triazole

4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-1-(3-methoxyphenyl)triazole (PubChem CID 53319649) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-1-(3-methoxyphenyl)triazole.

Molecular Properties

Compound Name4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-1-(3-methoxyphenyl)triazole
PubChem CID53319649
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-1-(3-methoxyphenyl)triazole
SMILESCOc1cccc(-n2cc(COC/C=C(\C)CCC=C(C)C)nn2)c1
InChIInChI=1S/C20H27N3O2/c1-16(2)7-5-8-17(3)11-12-25-15-18-14-23(22-21-18)19-9-6-10-20(13-19)24-4/h6-7,9-11,13-14H,5,8,12,15H2,1-4H3/b17-11+
InChIKeyXCPQNWDCNUOCSA-GZTJUZNOSA-N
XLogP4.49
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.49
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 4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-1-(3-methoxyphenyl)triazole?
The IUPAC name of 4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-1-(3-methoxyphenyl)triazole (CID 53319649) is 4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-1-(3-methoxyphenyl)triazole.
What is the SMILES notation for 4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-1-(3-methoxyphenyl)triazole?
The canonical SMILES for 4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-1-(3-methoxyphenyl)triazole is COc1cccc(-n2cc(COC/C=C(\C)CCC=C(C)C)nn2)c1.
What is the InChIKey of 4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-1-(3-methoxyphenyl)triazole?
The InChIKey is XCPQNWDCNUOCSA-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-16(2)7-5-8-17(3)11-12-25-15-18-14-23(22-21-18)19-9-6-10-20(13-19)24-4/h6-7,9-11,13-14H,5,8,12,15H2,1-4H3/b17-11+.
What are the key properties of 4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-1-(3-methoxyphenyl)triazole?
4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-1-(3-methoxyphenyl)triazole has a molecular weight of 341.46 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-1-(3-methoxyphenyl)triazole is sourced from PubChem (CID 53319649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).