(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hexatriacontan-18-yloxyphosphinic acid

C51H97O4P — CID 87080795

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hexatriacontan-18-yloxyphosphinic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)OP(=O)(O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C51H97O4P/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)55-56(53,54)44-45-42-47(50(3,4)5)49(52)48(43-45)51(6,7)8/h42-43,46,52H,9-41,44H2,1-8H3,(H,53,54)
InChIKeyDQCRYIYETBKACO-UHFFFAOYSA-N
MW805.31 g/mol
LogP17.97
Rot. Bonds37

About (3,5-ditert-butyl-4-hydroxyphenyl)methyl-hexatriacontan-18-yloxyphosphinic acid

(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hexatriacontan-18-yloxyphosphinic acid (PubChem CID 87080795) has the molecular formula C51H97O4P and a molecular weight of 805.31 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl)methyl-hexatriacontan-18-yloxyphosphinic acid.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hexatriacontan-18-yloxyphosphinic acid
PubChem CID87080795
Molecular FormulaC51H97O4P
Molecular Weight805.31 g/mol
Exact Mass804.71
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hexatriacontan-18-yloxyphosphinic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)OP(=O)(O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C51H97O4P/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)55-56(53,54)44-45-42-47(50(3,4)5)49(52)48(43-45)51(6,7)8/h42-43,46,52H,9-41,44H2,1-8H3,(H,53,54)
InChIKeyDQCRYIYETBKACO-UHFFFAOYSA-N
XLogP17.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.31
LogP ≤ 517.97
H-Bond Donors ≤ 52
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)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid
CID 149251641
2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol
CID 19991753
4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol
CID 10996113
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
(3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate
CID 14274930
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate
CID 140986607
potassium;2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;hydride
CID 173169408
calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride
CID 173169502
(3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid
CID 56619067

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methyl-hexatriacontan-18-yloxyphosphinic acid?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methyl-hexatriacontan-18-yloxyphosphinic acid (CID 87080795) is (3,5-ditert-butyl-4-hydroxyphenyl)methyl-hexatriacontan-18-yloxyphosphinic acid.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl)methyl-hexatriacontan-18-yloxyphosphinic acid?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl)methyl-hexatriacontan-18-yloxyphosphinic acid is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)OP(=O)(O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl)methyl-hexatriacontan-18-yloxyphosphinic acid?
The InChIKey is DQCRYIYETBKACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H97O4P/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)55-56(53,54)44-45-42-47(50(3,4)5)49(52)48(43-45)51(6,7)8/h42-43,46,52H,9-41,44H2,1-8H3,(H,53,54).
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl)methyl-hexatriacontan-18-yloxyphosphinic acid?
(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hexatriacontan-18-yloxyphosphinic acid has a molecular weight of 805.31 g/mol, XLogP of 17.97, 37 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl)methyl-hexatriacontan-18-yloxyphosphinic acid is sourced from PubChem (CID 87080795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).