2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol

C51H97O3P — CID 19991753

IUPAC2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(CCCCCCCCCCCCCCCCCC)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C51H97O3P/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-54-55(53,45-46-43-47(50(3,4)5)49(52)48(44-46)51(6,7)8)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43-44,52H,9-42,45H2,1-8H3
InChIKeyHNKUVPJLULKMAP-UHFFFAOYSA-N
MW789.31 g/mol
LogP18.30
Rot. Bonds37

About 2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol

2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol (PubChem CID 19991753) has the molecular formula C51H97O3P and a molecular weight of 789.31 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol
PubChem CID19991753
Molecular FormulaC51H97O3P
Molecular Weight789.31 g/mol
Exact Mass788.72
IUPAC Name2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(CCCCCCCCCCCCCCCCCC)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C51H97O3P/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-54-55(53,45-46-43-47(50(3,4)5)49(52)48(44-46)51(6,7)8)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43-44,52H,9-42,45H2,1-8H3
InChIKeyHNKUVPJLULKMAP-UHFFFAOYSA-N
XLogP18.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.31
LogP ≤ 518.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol
CID 23358457
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate
CID 140986607
(3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate
CID 14274930
(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hexatriacontan-18-yloxyphosphinic acid
CID 87080795
(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid
CID 149251641
(3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid
CID 56619067
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid
CID 174952166
4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol
CID 10996113
2,6-ditert-butyl-4-decoxyphenol
CID 18417198
potassium;2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;hydride
CID 173169408
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
(4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid
CID 56619039

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol (CID 19991753) is 2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol is CCCCCCCCCCCCCCCCCCOP(=O)(CCCCCCCCCCCCCCCCCC)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol?
The InChIKey is HNKUVPJLULKMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H97O3P/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-54-55(53,45-46-43-47(50(3,4)5)49(52)48(44-46)51(6,7)8)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43-44,52H,9-42,45H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol?
2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol has a molecular weight of 789.31 g/mol, XLogP of 18.30, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol is sourced from PubChem (CID 19991753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).