3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]phenol

C19H25N3O2 — CID 53320948

IUPAC3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]phenol
SMILESCC(C)=CCC/C(C)=C/COCc1cn(-c2cccc(O)c2)nn1
InChIInChI=1S/C19H25N3O2/c1-15(2)6-4-7-16(3)10-11-24-14-17-13-22(21-20-17)18-8-5-9-19(23)12-18/h5-6,8-10,12-13,23H,4,7,11,14H2,1-3H3/b16-10+
InChIKeyGQCLXYGSTMPYJC-MHWRWJLKSA-N
MW327.43 g/mol
LogP4.18
Rot. Bonds8

About 3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]phenol

3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]phenol (PubChem CID 53320948) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]phenol.

Molecular Properties

Compound Name3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]phenol
PubChem CID53320948
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]phenol
SMILESCC(C)=CCC/C(C)=C/COCc1cn(-c2cccc(O)c2)nn1
InChIInChI=1S/C19H25N3O2/c1-15(2)6-4-7-16(3)10-11-24-14-17-13-22(21-20-17)18-8-5-9-19(23)12-18/h5-6,8-10,12-13,23H,4,7,11,14H2,1-3H3/b16-10+
InChIKeyGQCLXYGSTMPYJC-MHWRWJLKSA-N
XLogP4.18
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]phenol?
The IUPAC name of 3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]phenol (CID 53320948) is 3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]phenol.
What is the SMILES notation for 3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]phenol?
The canonical SMILES for 3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]phenol is CC(C)=CCC/C(C)=C/COCc1cn(-c2cccc(O)c2)nn1.
What is the InChIKey of 3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]phenol?
The InChIKey is GQCLXYGSTMPYJC-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-15(2)6-4-7-16(3)10-11-24-14-17-13-22(21-20-17)18-8-5-9-19(23)12-18/h5-6,8-10,12-13,23H,4,7,11,14H2,1-3H3/b16-10+.
What are the key properties of 3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]phenol?
3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]phenol has a molecular weight of 327.43 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]phenol is sourced from PubChem (CID 53320948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).