6-(benzotriazol-2-yl)-1,4-dioctylcyclohexa-2,4-dien-1-ol

C28H43N3O — CID 175818096

IUPAC6-(benzotriazol-2-yl)-1,4-dioctylcyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCC1=CC(n2nc3ccccc3n2)C(O)(CCCCCCCC)C=C1
InChIInChI=1S/C28H43N3O/c1-3-5-7-9-11-13-17-24-20-22-28(32,21-16-12-10-8-6-4-2)27(23-24)31-29-25-18-14-15-19-26(25)30-31/h14-15,18-20,22-23,27,32H,3-13,16-17,21H2,1-2H3
InChIKeyBHNJNTIQNMPAFB-UHFFFAOYSA-N
MW437.67 g/mol
LogP7.70
Rot. Bonds15

About 6-(benzotriazol-2-yl)-1,4-dioctylcyclohexa-2,4-dien-1-ol

6-(benzotriazol-2-yl)-1,4-dioctylcyclohexa-2,4-dien-1-ol (PubChem CID 175818096) has the molecular formula C28H43N3O and a molecular weight of 437.67 g/mol. Its IUPAC name is 6-(benzotriazol-2-yl)-1,4-dioctylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-(benzotriazol-2-yl)-1,4-dioctylcyclohexa-2,4-dien-1-ol
PubChem CID175818096
Molecular FormulaC28H43N3O
Molecular Weight437.67 g/mol
Exact Mass437.34
IUPAC Name6-(benzotriazol-2-yl)-1,4-dioctylcyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCC1=CC(n2nc3ccccc3n2)C(O)(CCCCCCCC)C=C1
InChIInChI=1S/C28H43N3O/c1-3-5-7-9-11-13-17-24-20-22-28(32,21-16-12-10-8-6-4-2)27(23-24)31-29-25-18-14-15-19-26(25)30-31/h14-15,18-20,22-23,27,32H,3-13,16-17,21H2,1-2H3
InChIKeyBHNJNTIQNMPAFB-UHFFFAOYSA-N
XLogP7.70
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(benzotriazol-2-yl)-4-(2-hydroxyethyl)cyclohexa-2,4-diene-1,1-diol
CID 141285451
4-dodecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
CID 154210233
2-(1-decylaziridin-2-yl)benzotriazole
CID 10566166
5-octyl-2-phenylbenzotriazole
CID 174311499
1,4,5,6-tetra(tridecyl)cyclohexa-2,4-dien-1-ol
CID 175425694
chloro-dimethyl-(3-octylcyclopenta-2,4-dien-1-yl)silane
CID 141235544
hexylbenzene;hydrogen peroxide
CID 90001206
2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol
CID 164590225
2-(benzotriazol-2-yl)-6-dodecylphenol
CID 13008254
4-octyl-1-(4-octylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene
CID 164756230
2H-benzotriazole;hexylbenzene
CID 158994686
2-decan-5-ylbenzotriazole
CID 10264563

Frequently Asked Questions

What is the IUPAC name of 6-(benzotriazol-2-yl)-1,4-dioctylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-(benzotriazol-2-yl)-1,4-dioctylcyclohexa-2,4-dien-1-ol (CID 175818096) is 6-(benzotriazol-2-yl)-1,4-dioctylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-(benzotriazol-2-yl)-1,4-dioctylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-(benzotriazol-2-yl)-1,4-dioctylcyclohexa-2,4-dien-1-ol is CCCCCCCCC1=CC(n2nc3ccccc3n2)C(O)(CCCCCCCC)C=C1.
What is the InChIKey of 6-(benzotriazol-2-yl)-1,4-dioctylcyclohexa-2,4-dien-1-ol?
The InChIKey is BHNJNTIQNMPAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O/c1-3-5-7-9-11-13-17-24-20-22-28(32,21-16-12-10-8-6-4-2)27(23-24)31-29-25-18-14-15-19-26(25)30-31/h14-15,18-20,22-23,27,32H,3-13,16-17,21H2,1-2H3.
What are the key properties of 6-(benzotriazol-2-yl)-1,4-dioctylcyclohexa-2,4-dien-1-ol?
6-(benzotriazol-2-yl)-1,4-dioctylcyclohexa-2,4-dien-1-ol has a molecular weight of 437.67 g/mol, XLogP of 7.70, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzotriazol-2-yl)-1,4-dioctylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 175818096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).