octyl 3-[3-tert-butyl-4-hydroxy-5-(triazol-2-yl)phenyl]propanoate

C23H35N3O3 — CID 175160926

IUPACoctyl 3-[3-tert-butyl-4-hydroxy-5-(triazol-2-yl)phenyl]propanoate
SMILESCCCCCCCCOC(=O)CCc1cc(-n2nccn2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H35N3O3/c1-5-6-7-8-9-10-15-29-21(27)12-11-18-16-19(23(2,3)4)22(28)20(17-18)26-24-13-14-25-26/h13-14,16-17,28H,5-12,15H2,1-4H3
InChIKeyRUYKAKPEBIIKBL-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.11
Rot. Bonds11

About octyl 3-[3-tert-butyl-4-hydroxy-5-(triazol-2-yl)phenyl]propanoate

octyl 3-[3-tert-butyl-4-hydroxy-5-(triazol-2-yl)phenyl]propanoate (PubChem CID 175160926) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is octyl 3-[3-tert-butyl-4-hydroxy-5-(triazol-2-yl)phenyl]propanoate.

Molecular Properties

Compound Nameoctyl 3-[3-tert-butyl-4-hydroxy-5-(triazol-2-yl)phenyl]propanoate
PubChem CID175160926
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Nameoctyl 3-[3-tert-butyl-4-hydroxy-5-(triazol-2-yl)phenyl]propanoate
SMILESCCCCCCCCOC(=O)CCc1cc(-n2nccn2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H35N3O3/c1-5-6-7-8-9-10-15-29-21(27)12-11-18-16-19(23(2,3)4)22(28)20(17-18)26-24-13-14-25-26/h13-14,16-17,28H,5-12,15H2,1-4H3
InChIKeyRUYKAKPEBIIKBL-UHFFFAOYSA-N
XLogP5.11
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 175394053
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152
octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 156861639
octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate
CID 140971201
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679

Frequently Asked Questions

What is the IUPAC name of octyl 3-[3-tert-butyl-4-hydroxy-5-(triazol-2-yl)phenyl]propanoate?
The IUPAC name of octyl 3-[3-tert-butyl-4-hydroxy-5-(triazol-2-yl)phenyl]propanoate (CID 175160926) is octyl 3-[3-tert-butyl-4-hydroxy-5-(triazol-2-yl)phenyl]propanoate.
What is the SMILES notation for octyl 3-[3-tert-butyl-4-hydroxy-5-(triazol-2-yl)phenyl]propanoate?
The canonical SMILES for octyl 3-[3-tert-butyl-4-hydroxy-5-(triazol-2-yl)phenyl]propanoate is CCCCCCCCOC(=O)CCc1cc(-n2nccn2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of octyl 3-[3-tert-butyl-4-hydroxy-5-(triazol-2-yl)phenyl]propanoate?
The InChIKey is RUYKAKPEBIIKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-5-6-7-8-9-10-15-29-21(27)12-11-18-16-19(23(2,3)4)22(28)20(17-18)26-24-13-14-25-26/h13-14,16-17,28H,5-12,15H2,1-4H3.
What are the key properties of octyl 3-[3-tert-butyl-4-hydroxy-5-(triazol-2-yl)phenyl]propanoate?
octyl 3-[3-tert-butyl-4-hydroxy-5-(triazol-2-yl)phenyl]propanoate has a molecular weight of 401.55 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-[3-tert-butyl-4-hydroxy-5-(triazol-2-yl)phenyl]propanoate is sourced from PubChem (CID 175160926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).