3-tert-butyl-2-(2-tert-butyl-6-hydroxy-4-octan-2-ylphenyl)-5-octan-2-ylphenol

C36H58O2 — CID 67350997

IUPAC3-tert-butyl-2-(2-tert-butyl-6-hydroxy-4-octan-2-ylphenyl)-5-octan-2-ylphenol
SMILESCCCCCCC(C)c1cc(O)c(-c2c(O)cc(C(C)CCCCCC)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C36H58O2/c1-11-13-15-17-19-25(3)27-21-29(35(5,6)7)33(31(37)23-27)34-30(36(8,9)10)22-28(24-32(34)38)26(4)20-18-16-14-12-2/h21-26,37-38H,11-20H2,1-10H3
InChIKeyFZAPSFMTTVBNTP-UHFFFAOYSA-N
MW522.86 g/mol
LogP11.51
Rot. Bonds13

About 3-tert-butyl-2-(2-tert-butyl-6-hydroxy-4-octan-2-ylphenyl)-5-octan-2-ylphenol

3-tert-butyl-2-(2-tert-butyl-6-hydroxy-4-octan-2-ylphenyl)-5-octan-2-ylphenol (PubChem CID 67350997) has the molecular formula C36H58O2 and a molecular weight of 522.86 g/mol. Its IUPAC name is 3-tert-butyl-2-(2-tert-butyl-6-hydroxy-4-octan-2-ylphenyl)-5-octan-2-ylphenol.

Molecular Properties

Compound Name3-tert-butyl-2-(2-tert-butyl-6-hydroxy-4-octan-2-ylphenyl)-5-octan-2-ylphenol
PubChem CID67350997
Molecular FormulaC36H58O2
Molecular Weight522.86 g/mol
Exact Mass522.44
IUPAC Name3-tert-butyl-2-(2-tert-butyl-6-hydroxy-4-octan-2-ylphenyl)-5-octan-2-ylphenol
SMILESCCCCCCC(C)c1cc(O)c(-c2c(O)cc(C(C)CCCCCC)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C36H58O2/c1-11-13-15-17-19-25(3)27-21-29(35(5,6)7)33(31(37)23-27)34-30(36(8,9)10)22-28(24-32(34)38)26(4)20-18-16-14-12-2/h21-26,37-38H,11-20H2,1-10H3
InChIKeyFZAPSFMTTVBNTP-UHFFFAOYSA-N
XLogP11.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.86
LogP ≤ 511.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-dodecan-2-ylphenol
CID 88842140
5-nonan-2-ylbenzene-1,3-diol
CID 15347172
4-hexan-2-ylbenzene-1,2-diol
CID 14595150
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol
CID 139968357
1,3-dimethyl-5-tetradecan-2-ylbenzene
CID 54014931
3-tert-butyl-2-(2-tert-butyl-4-heptan-3-ylphenyl)-5-heptan-3-ylphenol
CID 141260407
3,5-ditert-butyl-4-hydroxy-2-octadecan-2-ylbenzoic acid
CID 174750535
2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892
3-pentadecan-2-ylphenol
CID 57199867
2-butan-2-yl-4-tert-butyl-6-tetradecan-2-ylphenol
CID 18961291
octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 88541512
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-(2-tert-butyl-6-hydroxy-4-octan-2-ylphenyl)-5-octan-2-ylphenol?
The IUPAC name of 3-tert-butyl-2-(2-tert-butyl-6-hydroxy-4-octan-2-ylphenyl)-5-octan-2-ylphenol (CID 67350997) is 3-tert-butyl-2-(2-tert-butyl-6-hydroxy-4-octan-2-ylphenyl)-5-octan-2-ylphenol.
What is the SMILES notation for 3-tert-butyl-2-(2-tert-butyl-6-hydroxy-4-octan-2-ylphenyl)-5-octan-2-ylphenol?
The canonical SMILES for 3-tert-butyl-2-(2-tert-butyl-6-hydroxy-4-octan-2-ylphenyl)-5-octan-2-ylphenol is CCCCCCC(C)c1cc(O)c(-c2c(O)cc(C(C)CCCCCC)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-2-(2-tert-butyl-6-hydroxy-4-octan-2-ylphenyl)-5-octan-2-ylphenol?
The InChIKey is FZAPSFMTTVBNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O2/c1-11-13-15-17-19-25(3)27-21-29(35(5,6)7)33(31(37)23-27)34-30(36(8,9)10)22-28(24-32(34)38)26(4)20-18-16-14-12-2/h21-26,37-38H,11-20H2,1-10H3.
What are the key properties of 3-tert-butyl-2-(2-tert-butyl-6-hydroxy-4-octan-2-ylphenyl)-5-octan-2-ylphenol?
3-tert-butyl-2-(2-tert-butyl-6-hydroxy-4-octan-2-ylphenyl)-5-octan-2-ylphenol has a molecular weight of 522.86 g/mol, XLogP of 11.51, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-(2-tert-butyl-6-hydroxy-4-octan-2-ylphenyl)-5-octan-2-ylphenol is sourced from PubChem (CID 67350997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).