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

C18H23N3O — CID 53326227

IUPAC3-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]phenol
SMILESCC(C)=CCC/C(C)=C/Cn1cc(-c2cccc(O)c2)nn1
InChIInChI=1S/C18H23N3O/c1-14(2)6-4-7-15(3)10-11-21-13-18(19-20-21)16-8-5-9-17(22)12-16/h5-6,8-10,12-13,22H,4,7,11H2,1-3H3/b15-10+
InChIKeyMSKZFDQYBCDMLA-XNTDXEJSSA-N
MW297.40 g/mol
LogP4.34
Rot. Bonds6

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

3-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]phenol (PubChem CID 53326227) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]phenol.

Molecular Properties

Compound Name3-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]phenol
PubChem CID53326227
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name3-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]phenol
SMILESCC(C)=CCC/C(C)=C/Cn1cc(-c2cccc(O)c2)nn1
InChIInChI=1S/C18H23N3O/c1-14(2)6-4-7-15(3)10-11-21-13-18(19-20-21)16-8-5-9-17(22)12-16/h5-6,8-10,12-13,22H,4,7,11H2,1-3H3/b15-10+
InChIKeyMSKZFDQYBCDMLA-XNTDXEJSSA-N
XLogP4.34
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]phenol?
The IUPAC name of 3-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]phenol (CID 53326227) is 3-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]phenol.
What is the SMILES notation for 3-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]phenol?
The canonical SMILES for 3-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]phenol is CC(C)=CCC/C(C)=C/Cn1cc(-c2cccc(O)c2)nn1.
What is the InChIKey of 3-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]phenol?
The InChIKey is MSKZFDQYBCDMLA-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H23N3O/c1-14(2)6-4-7-15(3)10-11-21-13-18(19-20-21)16-8-5-9-17(22)12-16/h5-6,8-10,12-13,22H,4,7,11H2,1-3H3/b15-10+.
What are the key properties of 3-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]phenol?
3-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]phenol has a molecular weight of 297.40 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]phenol is sourced from PubChem (CID 53326227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).