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

C24H33N3O2 — CID 53317012

IUPAC4-[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(-c2ccc(O)cc2)nn1
InChIInChI=1S/C24H33N3O2/c1-19(2)7-5-8-20(3)9-6-10-21(4)15-16-29-18-22-17-27(26-25-22)23-11-13-24(28)14-12-23/h7,9,11-15,17,28H,5-6,8,10,16,18H2,1-4H3/b20-9+,21-15+
InChIKeyAYJKUHHZICKCOK-TVGRKTJDSA-N
MW395.55 g/mol
LogP5.91
Rot. Bonds11

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

4-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol (PubChem CID 53317012) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 4-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol
PubChem CID53317012
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name4-[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(-c2ccc(O)cc2)nn1
InChIInChI=1S/C24H33N3O2/c1-19(2)7-5-8-20(3)9-6-10-21(4)15-16-29-18-22-17-27(26-25-22)23-11-13-24(28)14-12-23/h7,9,11-15,17,28H,5-6,8,10,16,18H2,1-4H3/b20-9+,21-15+
InChIKeyAYJKUHHZICKCOK-TVGRKTJDSA-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 4-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol?
The IUPAC name of 4-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol (CID 53317012) is 4-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol.
What is the SMILES notation for 4-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol?
The canonical SMILES for 4-[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(-c2ccc(O)cc2)nn1.
What is the InChIKey of 4-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol?
The InChIKey is AYJKUHHZICKCOK-TVGRKTJDSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-19(2)7-5-8-20(3)9-6-10-21(4)15-16-29-18-22-17-27(26-25-22)23-11-13-24(28)14-12-23/h7,9,11-15,17,28H,5-6,8,10,16,18H2,1-4H3/b20-9+,21-15+.
What are the key properties of 4-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol?
4-[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 4-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol is sourced from PubChem (CID 53317012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).