3-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]phenol

C23H31N3O — CID 25258922

IUPAC3-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]phenol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cn1cc(-c2cccc(O)c2)nn1
InChIInChI=1S/C23H31N3O/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-26-17-23(24-25-26)21-12-7-13-22(27)16-21/h7-8,10,12-14,16-17,27H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+
InChIKeyHSJZKBKJKGJHPA-GNUCVDFRSA-N
MW365.52 g/mol
LogP6.07
Rot. Bonds9

About 3-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]phenol

3-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]phenol (PubChem CID 25258922) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is 3-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]phenol.

Molecular Properties

Compound Name3-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]phenol
PubChem CID25258922
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name3-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]phenol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cn1cc(-c2cccc(O)c2)nn1
InChIInChI=1S/C23H31N3O/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-26-17-23(24-25-26)21-12-7-13-22(27)16-21/h7-8,10,12-14,16-17,27H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+
InChIKeyHSJZKBKJKGJHPA-GNUCVDFRSA-N
XLogP6.07
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 56.07
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,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]phenol?
The IUPAC name of 3-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]phenol (CID 25258922) is 3-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]phenol.
What is the SMILES notation for 3-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]phenol?
The canonical SMILES for 3-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]phenol is CC(C)=CCC/C(C)=C/CC/C(C)=C/Cn1cc(-c2cccc(O)c2)nn1.
What is the InChIKey of 3-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]phenol?
The InChIKey is HSJZKBKJKGJHPA-GNUCVDFRSA-N. The full InChI is InChI=1S/C23H31N3O/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-26-17-23(24-25-26)21-12-7-13-22(27)16-21/h7-8,10,12-14,16-17,27H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+.
What are the key properties of 3-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]phenol?
3-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]phenol has a molecular weight of 365.52 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]phenol is sourced from PubChem (CID 25258922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).