2-(2,5-ditert-butyl-4-octylphenyl)phenol

C28H42O — CID 159042463

IUPAC2-(2,5-ditert-butyl-4-octylphenyl)phenol
SMILESCCCCCCCCc1cc(C(C)(C)C)c(-c2ccccc2O)cc1C(C)(C)C
InChIInChI=1S/C28H42O/c1-8-9-10-11-12-13-16-21-19-25(28(5,6)7)23(20-24(21)27(2,3)4)22-17-14-15-18-26(22)29/h14-15,17-20,29H,8-13,16H2,1-7H3
InChIKeyJWFVJDLXJLFHQT-UHFFFAOYSA-N
MW394.64 g/mol
LogP8.56
Rot. Bonds8

About 2-(2,5-ditert-butyl-4-octylphenyl)phenol

2-(2,5-ditert-butyl-4-octylphenyl)phenol (PubChem CID 159042463) has the molecular formula C28H42O and a molecular weight of 394.64 g/mol. Its IUPAC name is 2-(2,5-ditert-butyl-4-octylphenyl)phenol.

Molecular Properties

Compound Name2-(2,5-ditert-butyl-4-octylphenyl)phenol
PubChem CID159042463
Molecular FormulaC28H42O
Molecular Weight394.64 g/mol
Exact Mass394.32
IUPAC Name2-(2,5-ditert-butyl-4-octylphenyl)phenol
SMILESCCCCCCCCc1cc(C(C)(C)C)c(-c2ccccc2O)cc1C(C)(C)C
InChIInChI=1S/C28H42O/c1-8-9-10-11-12-13-16-21-19-25(28(5,6)7)23(20-24(21)27(2,3)4)22-17-14-15-18-26(22)29/h14-15,17-20,29H,8-13,16H2,1-7H3
InChIKeyJWFVJDLXJLFHQT-UHFFFAOYSA-N
XLogP8.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-pentylphenyl)phenol
CID 66866892
1-tert-butyl-2-(2-tert-butyl-5-methyl-4-pentylphenyl)-4-methyl-5-pentylbenzene
CID 175044854
2-(2-heptyl-4-propan-2-ylphenyl)phenol
CID 152650240
2-(2-hydroxyphenyl)-6-pentylphenol
CID 174858636
2-[2-[2-(2-decylphenyl)phenyl]propan-2-yl]phenol
CID 66867497
4-hexyl-2-(2-hydroxyphenyl)phenol
CID 139699928
2-tert-butyl-6-pentadecylphenol
CID 151192860
2-dodecylphenol
CID 160834917
4-tert-butyl-2,3-dioctadecylphenol
CID 22446922
2,3-ditert-butyl-6-octylphenol
CID 101292747
2-tert-butyl-3-nonylphenol
CID 150872346
2,3-ditert-butyl-4-heptylphenol
CID 141294760

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-ditert-butyl-4-octylphenyl)phenol?
The IUPAC name of 2-(2,5-ditert-butyl-4-octylphenyl)phenol (CID 159042463) is 2-(2,5-ditert-butyl-4-octylphenyl)phenol.
What is the SMILES notation for 2-(2,5-ditert-butyl-4-octylphenyl)phenol?
The canonical SMILES for 2-(2,5-ditert-butyl-4-octylphenyl)phenol is CCCCCCCCc1cc(C(C)(C)C)c(-c2ccccc2O)cc1C(C)(C)C.
What is the InChIKey of 2-(2,5-ditert-butyl-4-octylphenyl)phenol?
The InChIKey is JWFVJDLXJLFHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O/c1-8-9-10-11-12-13-16-21-19-25(28(5,6)7)23(20-24(21)27(2,3)4)22-17-14-15-18-26(22)29/h14-15,17-20,29H,8-13,16H2,1-7H3.
What are the key properties of 2-(2,5-ditert-butyl-4-octylphenyl)phenol?
2-(2,5-ditert-butyl-4-octylphenyl)phenol has a molecular weight of 394.64 g/mol, XLogP of 8.56, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-ditert-butyl-4-octylphenyl)phenol is sourced from PubChem (CID 159042463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).