2,6-ditert-butyl-4-(3-octoxybut-3-enyl)phenol

C26H44O2 — CID 58783098

IUPAC2,6-ditert-butyl-4-(3-octoxybut-3-enyl)phenol
SMILESC=C(CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCCCCCCCC
InChIInChI=1S/C26H44O2/c1-9-10-11-12-13-14-17-28-20(2)15-16-21-18-22(25(3,4)5)24(27)23(19-21)26(6,7)8/h18-19,27H,2,9-17H2,1,3-8H3
InChIKeyXARHKYATRWPCFY-UHFFFAOYSA-N
MW388.64 g/mol
LogP7.81
Rot. Bonds11

About 2,6-ditert-butyl-4-(3-octoxybut-3-enyl)phenol

2,6-ditert-butyl-4-(3-octoxybut-3-enyl)phenol (PubChem CID 58783098) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(3-octoxybut-3-enyl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(3-octoxybut-3-enyl)phenol
PubChem CID58783098
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name2,6-ditert-butyl-4-(3-octoxybut-3-enyl)phenol
SMILESC=C(CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCCCCCCCC
InChIInChI=1S/C26H44O2/c1-9-10-11-12-13-14-17-28-20(2)15-16-21-18-22(25(3,4)5)24(27)23(19-21)26(6,7)8/h18-19,27H,2,9-17H2,1,3-8H3
InChIKeyXARHKYATRWPCFY-UHFFFAOYSA-N
XLogP7.81
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
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
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethenylsulfanylethene;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 175807433
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate
CID 174916179
6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)propanoate
CID 88894568

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(3-octoxybut-3-enyl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(3-octoxybut-3-enyl)phenol (CID 58783098) is 2,6-ditert-butyl-4-(3-octoxybut-3-enyl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(3-octoxybut-3-enyl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(3-octoxybut-3-enyl)phenol is C=C(CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCCCCCCCC.
What is the InChIKey of 2,6-ditert-butyl-4-(3-octoxybut-3-enyl)phenol?
The InChIKey is XARHKYATRWPCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2/c1-9-10-11-12-13-14-17-28-20(2)15-16-21-18-22(25(3,4)5)24(27)23(19-21)26(6,7)8/h18-19,27H,2,9-17H2,1,3-8H3.
What are the key properties of 2,6-ditert-butyl-4-(3-octoxybut-3-enyl)phenol?
2,6-ditert-butyl-4-(3-octoxybut-3-enyl)phenol has a molecular weight of 388.64 g/mol, XLogP of 7.81, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(3-octoxybut-3-enyl)phenol is sourced from PubChem (CID 58783098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).