2-(benzotriazol-2-yl)-4-methyl-6-[(E)-oct-3-en-2-yl]phenol

C21H25N3O — CID 15486116

IUPAC2-(benzotriazol-2-yl)-4-methyl-6-[(E)-oct-3-en-2-yl]phenol
SMILESCCCC/C=C/C(C)c1cc(C)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C21H25N3O/c1-4-5-6-7-10-16(3)17-13-15(2)14-20(21(17)25)24-22-18-11-8-9-12-19(18)23-24/h7-14,16,25H,4-6H2,1-3H3/b10-7+
InChIKeyVYDGYMTWSZWLIV-JXMROGBWSA-N
MW335.45 g/mol
LogP5.28
Rot. Bonds6

About 2-(benzotriazol-2-yl)-4-methyl-6-[(E)-oct-3-en-2-yl]phenol

2-(benzotriazol-2-yl)-4-methyl-6-[(E)-oct-3-en-2-yl]phenol (PubChem CID 15486116) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4-methyl-6-[(E)-oct-3-en-2-yl]phenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-4-methyl-6-[(E)-oct-3-en-2-yl]phenol
PubChem CID15486116
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name2-(benzotriazol-2-yl)-4-methyl-6-[(E)-oct-3-en-2-yl]phenol
SMILESCCCC/C=C/C(C)c1cc(C)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C21H25N3O/c1-4-5-6-7-10-16(3)17-13-15(2)14-20(21(17)25)24-22-18-11-8-9-12-19(18)23-24/h7-14,16,25H,4-6H2,1-3H3/b10-7+
InChIKeyVYDGYMTWSZWLIV-JXMROGBWSA-N
XLogP5.28
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(benzotriazol-2-yl)-6-hex-1-en-3-yl-4-methylphenol
CID 18388796
2-(benzotriazol-2-yl)-4-methyl-6-(1-phenylpropan-2-yl)phenol
CID 135235557
2-(benzotriazol-2-yl)-4-methyl-6-tri(propan-2-yl)silylphenol
CID 148702623
2-(benzotriazol-2-yl)-4,6-di(butan-2-yl)phenol
CID 19419984
2-(benzotriazol-2-yl)-4,6-dimethylphenol
CID 90698610
2-(benzotriazol-2-yl)-4-butan-2-yl-6-(1-phenylethyl)phenol
CID 22758321
2-(benzotriazol-2-yl)-4,6-dibutylphenol
CID 12837390
2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol
CID 164590225
2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol
CID 19872110
2-(benzotriazol-2-yl)-4-benzyl-6-(1-phenylethyl)phenol
CID 67857797
2-(benzotriazol-2-yl)-6-decyl-4-propylphenol
CID 164590219
sodium;3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid;hydride
CID 173057927

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-4-methyl-6-[(E)-oct-3-en-2-yl]phenol?
The IUPAC name of 2-(benzotriazol-2-yl)-4-methyl-6-[(E)-oct-3-en-2-yl]phenol (CID 15486116) is 2-(benzotriazol-2-yl)-4-methyl-6-[(E)-oct-3-en-2-yl]phenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-4-methyl-6-[(E)-oct-3-en-2-yl]phenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-4-methyl-6-[(E)-oct-3-en-2-yl]phenol is CCCC/C=C/C(C)c1cc(C)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of 2-(benzotriazol-2-yl)-4-methyl-6-[(E)-oct-3-en-2-yl]phenol?
The InChIKey is VYDGYMTWSZWLIV-JXMROGBWSA-N. The full InChI is InChI=1S/C21H25N3O/c1-4-5-6-7-10-16(3)17-13-15(2)14-20(21(17)25)24-22-18-11-8-9-12-19(18)23-24/h7-14,16,25H,4-6H2,1-3H3/b10-7+.
What are the key properties of 2-(benzotriazol-2-yl)-4-methyl-6-[(E)-oct-3-en-2-yl]phenol?
2-(benzotriazol-2-yl)-4-methyl-6-[(E)-oct-3-en-2-yl]phenol has a molecular weight of 335.45 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-4-methyl-6-[(E)-oct-3-en-2-yl]phenol is sourced from PubChem (CID 15486116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).