4-tert-butyl-2,3-dioctadecylphenol

C46H86O — CID 22446922

IUPAC4-tert-butyl-2,3-dioctadecylphenol
SMILESCCCCCCCCCCCCCCCCCCc1c(O)ccc(C(C)(C)C)c1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H86O/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42-43(45(47)41-40-44(42)46(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40-41,47H,6-39H2,1-5H3
InChIKeyJODFGAGYLAIFIY-UHFFFAOYSA-N
MW655.19 g/mol
LogP16.30
Rot. Bonds34

About 4-tert-butyl-2,3-dioctadecylphenol

4-tert-butyl-2,3-dioctadecylphenol (PubChem CID 22446922) has the molecular formula C46H86O and a molecular weight of 655.19 g/mol. Its IUPAC name is 4-tert-butyl-2,3-dioctadecylphenol.

Molecular Properties

Compound Name4-tert-butyl-2,3-dioctadecylphenol
PubChem CID22446922
Molecular FormulaC46H86O
Molecular Weight655.19 g/mol
Exact Mass654.67
IUPAC Name4-tert-butyl-2,3-dioctadecylphenol
SMILESCCCCCCCCCCCCCCCCCCc1c(O)ccc(C(C)(C)C)c1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H86O/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42-43(45(47)41-40-44(42)46(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40-41,47H,6-39H2,1-5H3
InChIKeyJODFGAGYLAIFIY-UHFFFAOYSA-N
XLogP16.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.19
LogP ≤ 516.30
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

2,3-dihexylbenzene-1,4-diol
CID 69329716
1,3-ditert-butyl-2-tridecylbenzene
CID 56637291
3,4-diheptyl-2-hexylphenol
CID 66866250
2-methyl-3-octylbenzene-1,4-diol
CID 67742656
3-ethyl-4-methyl-2-nonylphenol
CID 66865942
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
4-ethyl-3-hexyl-2-octylphenol
CID 66866506
4-ethyl-2-heptyl-3-pentylphenol
CID 66865655
2-heptyl-4-methyl-3-propylphenol
CID 66865859
2-chloro-3-dodecylbenzene-1,4-diol
CID 54013851
molybdenum;2,3,4-tri(nonyl)phenol;dihydrochloride
CID 175333196

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,3-dioctadecylphenol?
The IUPAC name of 4-tert-butyl-2,3-dioctadecylphenol (CID 22446922) is 4-tert-butyl-2,3-dioctadecylphenol.
What is the SMILES notation for 4-tert-butyl-2,3-dioctadecylphenol?
The canonical SMILES for 4-tert-butyl-2,3-dioctadecylphenol is CCCCCCCCCCCCCCCCCCc1c(O)ccc(C(C)(C)C)c1CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 4-tert-butyl-2,3-dioctadecylphenol?
The InChIKey is JODFGAGYLAIFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H86O/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42-43(45(47)41-40-44(42)46(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40-41,47H,6-39H2,1-5H3.
What are the key properties of 4-tert-butyl-2,3-dioctadecylphenol?
4-tert-butyl-2,3-dioctadecylphenol has a molecular weight of 655.19 g/mol, XLogP of 16.30, 34 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,3-dioctadecylphenol is sourced from PubChem (CID 22446922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).