8,8-bis(2,4-ditert-butylphenyl)octyl methyl hydrogen phosphite

C37H61O3P — CID 152709238

IUPAC8,8-bis(2,4-ditert-butylphenyl)octyl methyl hydrogen phosphite
SMILESCOP(O)OCCCCCCCC(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C37H61O3P/c1-34(2,3)27-20-22-30(32(25-27)36(7,8)9)29(19-17-15-14-16-18-24-40-41(38)39-13)31-23-21-28(35(4,5)6)26-33(31)37(10,11)12/h20-23,25-26,29,38H,14-19,24H2,1-13H3
InChIKeyXMLSJFDZGSLHTJ-UHFFFAOYSA-N
MW584.87 g/mol
LogP11.23
Rot. Bonds12

About 8,8-bis(2,4-ditert-butylphenyl)octyl methyl hydrogen phosphite

8,8-bis(2,4-ditert-butylphenyl)octyl methyl hydrogen phosphite (PubChem CID 152709238) has the molecular formula C37H61O3P and a molecular weight of 584.87 g/mol. Its IUPAC name is 8,8-bis(2,4-ditert-butylphenyl)octyl methyl hydrogen phosphite.

Molecular Properties

Compound Name8,8-bis(2,4-ditert-butylphenyl)octyl methyl hydrogen phosphite
PubChem CID152709238
Molecular FormulaC37H61O3P
Molecular Weight584.87 g/mol
Exact Mass584.44
IUPAC Name8,8-bis(2,4-ditert-butylphenyl)octyl methyl hydrogen phosphite
SMILESCOP(O)OCCCCCCCC(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C37H61O3P/c1-34(2,3)27-20-22-30(32(25-27)36(7,8)9)29(19-17-15-14-16-18-24-40-41(38)39-13)31-23-21-28(35(4,5)6)26-33(31)37(10,11)12/h20-23,25-26,29,38H,14-19,24H2,1-13H3
InChIKeyXMLSJFDZGSLHTJ-UHFFFAOYSA-N
XLogP11.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.87
LogP ≤ 511.23
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

tris[1-(2,4-ditert-butylphenyl)octyl] phosphite
CID 87455418
[1-(2,4-ditert-butylphenyl)-3-dihydroxyphosphanyloxy-2,2-dimethylpropyl] dihydrogen phosphite
CID 23201164
bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite
CID 158272519
2,4-ditert-butyl-1-(dichloromethyl)benzene
CID 164523790
lithium;bis(2,4-ditert-butylphenyl)methyl dihydrogen phosphate;hydride
CID 173031664
9,9-bis[2,4-di(nonyl)phenyl]nonyl phenyl hydrogen phosphite
CID 54511310
12,12-diphenyldodecyl phenyl hydrogen phosphite
CID 70542375
[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-11-methyl-3-(8-methylnonoxy)dodecyl] dihydrogen phosphite;tris(2,4-ditert-butylphenyl) phosphite
CID 87876310
bis(6-methylheptyl) hydrogen phosphite;1,2-xylene
CID 175467030
19,19-diphenylnonadecyl dihydrogen phosphite
CID 19792274
2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
CID 159399027
bis(2,4-ditert-butylphenol);[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite
CID 159990326

Frequently Asked Questions

What is the IUPAC name of 8,8-bis(2,4-ditert-butylphenyl)octyl methyl hydrogen phosphite?
The IUPAC name of 8,8-bis(2,4-ditert-butylphenyl)octyl methyl hydrogen phosphite (CID 152709238) is 8,8-bis(2,4-ditert-butylphenyl)octyl methyl hydrogen phosphite.
What is the SMILES notation for 8,8-bis(2,4-ditert-butylphenyl)octyl methyl hydrogen phosphite?
The canonical SMILES for 8,8-bis(2,4-ditert-butylphenyl)octyl methyl hydrogen phosphite is COP(O)OCCCCCCCC(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 8,8-bis(2,4-ditert-butylphenyl)octyl methyl hydrogen phosphite?
The InChIKey is XMLSJFDZGSLHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H61O3P/c1-34(2,3)27-20-22-30(32(25-27)36(7,8)9)29(19-17-15-14-16-18-24-40-41(38)39-13)31-23-21-28(35(4,5)6)26-33(31)37(10,11)12/h20-23,25-26,29,38H,14-19,24H2,1-13H3.
What are the key properties of 8,8-bis(2,4-ditert-butylphenyl)octyl methyl hydrogen phosphite?
8,8-bis(2,4-ditert-butylphenyl)octyl methyl hydrogen phosphite has a molecular weight of 584.87 g/mol, XLogP of 11.23, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-bis(2,4-ditert-butylphenyl)octyl methyl hydrogen phosphite is sourced from PubChem (CID 152709238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).