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

C24H33N3O2 — CID 53318286

IUPAC3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COCc1cn(-c2cccc(O)c2)nn1
InChIInChI=1S/C24H33N3O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)14-15-29-18-22-17-27(26-25-22)23-12-7-13-24(28)16-23/h7-8,10,12-14,16-17,28H,5-6,9,11,15,18H2,1-4H3/b20-10+,21-14+
InChIKeyMXFHSWNXZLIEBW-SKVGTYKASA-N
MW395.55 g/mol
LogP5.91
Rot. Bonds11

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

3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol (PubChem CID 53318286) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol.

Molecular Properties

Compound Name3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol
PubChem CID53318286
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COCc1cn(-c2cccc(O)c2)nn1
InChIInChI=1S/C24H33N3O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)14-15-29-18-22-17-27(26-25-22)23-12-7-13-24(28)16-23/h7-8,10,12-14,16-17,28H,5-6,9,11,15,18H2,1-4H3/b20-10+,21-14+
InChIKeyMXFHSWNXZLIEBW-SKVGTYKASA-N
XLogP5.91
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol?
The IUPAC name of 3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol (CID 53318286) is 3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol.
What is the SMILES notation for 3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol?
The canonical SMILES for 3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol is CC(C)=CCC/C(C)=C/CC/C(C)=C/COCc1cn(-c2cccc(O)c2)nn1.
What is the InChIKey of 3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol?
The InChIKey is MXFHSWNXZLIEBW-SKVGTYKASA-N. The full InChI is InChI=1S/C24H33N3O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)14-15-29-18-22-17-27(26-25-22)23-12-7-13-24(28)16-23/h7-8,10,12-14,16-17,28H,5-6,9,11,15,18H2,1-4H3/b20-10+,21-14+.
What are the key properties of 3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol?
3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol has a molecular weight of 395.55 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol is sourced from PubChem (CID 53318286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).