2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol

C33H51N3O — CID 19872110

IUPAC2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol
SMILESCCCCCCCCCCCCc1ccc2nn(-c3cc(C)cc(CCCCCCCC)c3O)nc2c1
InChIInChI=1S/C33H51N3O/c1-4-6-8-10-12-13-14-15-16-18-20-28-22-23-30-31(26-28)35-36(34-30)32-25-27(3)24-29(33(32)37)21-19-17-11-9-7-5-2/h22-26,37H,4-21H2,1-3H3
InChIKeyRYMRXVBCLHFFOH-UHFFFAOYSA-N
MW505.79 g/mol
LogP9.80
Rot. Bonds19

About 2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol

2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol (PubChem CID 19872110) has the molecular formula C33H51N3O and a molecular weight of 505.79 g/mol. Its IUPAC name is 2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol.

Molecular Properties

Compound Name2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol
PubChem CID19872110
Molecular FormulaC33H51N3O
Molecular Weight505.79 g/mol
Exact Mass505.40
IUPAC Name2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol
SMILESCCCCCCCCCCCCc1ccc2nn(-c3cc(C)cc(CCCCCCCC)c3O)nc2c1
InChIInChI=1S/C33H51N3O/c1-4-6-8-10-12-13-14-15-16-18-20-28-22-23-30-31(26-28)35-36(34-30)32-25-27(3)24-29(33(32)37)21-19-17-11-9-7-5-2/h22-26,37H,4-21H2,1-3H3
InChIKeyRYMRXVBCLHFFOH-UHFFFAOYSA-N
XLogP9.80
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.79
LogP ≤ 59.80
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

2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol
CID 164590225
2-tert-butyl-4-methyl-6-[5-[9-[methylidene(octyl)-λ4-sulfanyl]nonyl]benzotriazol-2-yl]phenol
CID 140801656
2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
CID 87691729
2-(benzotriazol-2-yl)-6-decyl-4-propylphenol
CID 164590219
2-(benzotriazol-2-yl)-4,6-dibutylphenol
CID 12837390
2-(benzotriazol-2-yl)-6-dodecylphenol
CID 13008254
5-octyl-2-phenylbenzotriazole
CID 174311499
2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol
CID 67294335
[4-[2-(3-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl] 2-methylprop-2-enoate
CID 155132468
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-5-butyl-2-hydroxyphenyl]methyl]-4-butylphenol
CID 132568547
2,3-bis[2-[3-(benzotriazol-2-yl)-4-hydroxy-5-octylphenyl]ethyl]terephthalic acid
CID 66765632
[3-(benzotriazol-2-yl)-2-hydroxy-5-pentylphenyl]-phenylmethanone
CID 66970167

Frequently Asked Questions

What is the IUPAC name of 2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol?
The IUPAC name of 2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol (CID 19872110) is 2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol.
What is the SMILES notation for 2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol?
The canonical SMILES for 2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol is CCCCCCCCCCCCc1ccc2nn(-c3cc(C)cc(CCCCCCCC)c3O)nc2c1.
What is the InChIKey of 2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol?
The InChIKey is RYMRXVBCLHFFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N3O/c1-4-6-8-10-12-13-14-15-16-18-20-28-22-23-30-31(26-28)35-36(34-30)32-25-27(3)24-29(33(32)37)21-19-17-11-9-7-5-2/h22-26,37H,4-21H2,1-3H3.
What are the key properties of 2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol?
2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol has a molecular weight of 505.79 g/mol, XLogP of 9.80, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol is sourced from PubChem (CID 19872110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).