2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol

C39H73O4P — CID 23358457

IUPAC2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol
SMILESCCCCCCCCCCCCOP(=O)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCCCCCCCCCCCC
InChIInChI=1S/C39H73O4P/c1-9-11-13-15-17-19-21-23-25-27-29-42-44(41,43-30-28-26-24-22-20-18-16-14-12-10-2)33-34-31-35(38(3,4)5)37(40)36(32-34)39(6,7)8/h31-32,40H,9-30,33H2,1-8H3
InChIKeyZBWVANPIKWWSRQ-UHFFFAOYSA-N
MW636.98 g/mol
LogP13.56
Rot. Bonds26

About 2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol

2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol (PubChem CID 23358457) has the molecular formula C39H73O4P and a molecular weight of 636.98 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol
PubChem CID23358457
Molecular FormulaC39H73O4P
Molecular Weight636.98 g/mol
Exact Mass636.52
IUPAC Name2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol
SMILESCCCCCCCCCCCCOP(=O)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCCCCCCCCCCCC
InChIInChI=1S/C39H73O4P/c1-9-11-13-15-17-19-21-23-25-27-29-42-44(41,43-30-28-26-24-22-20-18-16-14-12-10-2)33-34-31-35(38(3,4)5)37(40)36(32-34)39(6,7)8/h31-32,40H,9-30,33H2,1-8H3
InChIKeyZBWVANPIKWWSRQ-UHFFFAOYSA-N
XLogP13.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.98
LogP ≤ 513.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol
CID 19991753
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate
CID 140986607
(3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate
CID 14274930
potassium;2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;hydride
CID 173169408
4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol
CID 10996113
(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hexatriacontan-18-yloxyphosphinic acid
CID 87080795
(3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid
CID 56619067
2-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylphenol
CID 21406058
2-tert-butyl-4-(dipropoxyphosphorylmethyl)phenol
CID 170064546
2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane
CID 158091243
(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid
CID 149251641
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid
CID 174952166

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol (CID 23358457) is 2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol is CCCCCCCCCCCCOP(=O)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCCCCCCCCCCCC.
What is the InChIKey of 2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol?
The InChIKey is ZBWVANPIKWWSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H73O4P/c1-9-11-13-15-17-19-21-23-25-27-29-42-44(41,43-30-28-26-24-22-20-18-16-14-12-10-2)33-34-31-35(38(3,4)5)37(40)36(32-34)39(6,7)8/h31-32,40H,9-30,33H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol?
2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol has a molecular weight of 636.98 g/mol, XLogP of 13.56, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol is sourced from PubChem (CID 23358457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).