octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate

C27H37N3O4 — CID 151706336

IUPACoctyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate
SMILESCCCCCCCCOC(=O)CCc1cc(-n2nc3ccccc3n2)c(OO)c(C(C)(C)C)c1
InChIInChI=1S/C27H37N3O4/c1-5-6-7-8-9-12-17-33-25(31)16-15-20-18-21(27(2,3)4)26(34-32)24(19-20)30-28-22-13-10-11-14-23(22)29-30/h10-11,13-14,18-19,32H,5-9,12,15-17H2,1-4H3
InChIKeyRFQVMZJAMXBQMS-UHFFFAOYSA-N
MW467.61 g/mol
LogP6.41
Rot. Bonds12

About octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate

octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate (PubChem CID 151706336) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate.

Molecular Properties

Compound Nameoctyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate
PubChem CID151706336
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Nameoctyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate
SMILESCCCCCCCCOC(=O)CCc1cc(-n2nc3ccccc3n2)c(OO)c(C(C)(C)C)c1
InChIInChI=1S/C27H37N3O4/c1-5-6-7-8-9-12-17-33-25(31)16-15-20-18-21(27(2,3)4)26(34-32)24(19-20)30-28-22-13-10-11-14-23(22)29-30/h10-11,13-14,18-19,32H,5-9,12,15-17H2,1-4H3
InChIKeyRFQVMZJAMXBQMS-UHFFFAOYSA-N
XLogP6.41
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

octyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate
CID 139930512
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate
CID 21026906
octadecyl 3-[3,5-ditert-butyl-4-[dimethyl(phenyl)silyl]oxyphenyl]propanoate
CID 70612367
octyl 3-[3-tert-butyl-4-hydroxy-5-(triazol-2-yl)phenyl]propanoate
CID 175160926
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
CID 87404296
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate
CID 140971201
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
octadecyl 3-[3-tert-butyl-4-[[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-hydroxyphosphanyl]oxy-5-methylphenyl]propanoate;phosphorous acid
CID 157207745
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021

Frequently Asked Questions

What is the IUPAC name of octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate?
The IUPAC name of octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate (CID 151706336) is octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate.
What is the SMILES notation for octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate?
The canonical SMILES for octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate is CCCCCCCCOC(=O)CCc1cc(-n2nc3ccccc3n2)c(OO)c(C(C)(C)C)c1.
What is the InChIKey of octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate?
The InChIKey is RFQVMZJAMXBQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-5-6-7-8-9-12-17-33-25(31)16-15-20-18-21(27(2,3)4)26(34-32)24(19-20)30-28-22-13-10-11-14-23(22)29-30/h10-11,13-14,18-19,32H,5-9,12,15-17H2,1-4H3.
What are the key properties of octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate?
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate has a molecular weight of 467.61 g/mol, XLogP of 6.41, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate is sourced from PubChem (CID 151706336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).