bis(2,4-ditert-butylphenyl) octyl phosphate

C36H59O4P — CID 159721323

IUPACbis(2,4-ditert-butylphenyl) octyl phosphate
SMILESCCCCCCCCOP(=O)(Oc1ccc(C(C)(C)C)cc1C(C)(C)C)Oc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C36H59O4P/c1-14-15-16-17-18-19-24-38-41(37,39-31-22-20-27(33(2,3)4)25-29(31)35(8,9)10)40-32-23-21-28(34(5,6)7)26-30(32)36(11,12)13/h20-23,25-26H,14-19,24H2,1-13H3
InChIKeyNABNGHSOGURRDB-UHFFFAOYSA-N
MW586.84 g/mol
LogP11.82
Rot. Bonds12

About bis(2,4-ditert-butylphenyl) octyl phosphate

bis(2,4-ditert-butylphenyl) octyl phosphate (PubChem CID 159721323) has the molecular formula C36H59O4P and a molecular weight of 586.84 g/mol. Its IUPAC name is bis(2,4-ditert-butylphenyl) octyl phosphate.

Molecular Properties

Compound Namebis(2,4-ditert-butylphenyl) octyl phosphate
PubChem CID159721323
Molecular FormulaC36H59O4P
Molecular Weight586.84 g/mol
Exact Mass586.42
IUPAC Namebis(2,4-ditert-butylphenyl) octyl phosphate
SMILESCCCCCCCCOP(=O)(Oc1ccc(C(C)(C)C)cc1C(C)(C)C)Oc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C36H59O4P/c1-14-15-16-17-18-19-24-38-41(37,39-31-22-20-27(33(2,3)4)25-29(31)35(8,9)10)40-32-23-21-28(34(5,6)7)26-30(32)36(11,12)13/h20-23,25-26H,14-19,24H2,1-13H3
InChIKeyNABNGHSOGURRDB-UHFFFAOYSA-N
XLogP11.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.84
LogP ≤ 511.82
H-Bond Donors ≤ 50
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

bis(2,4-ditert-butylphenyl) sulfanyl phosphate
CID 173040283
bis(2,4-dibromophenyl) pentyl phosphate
CID 19884322
bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate
CID 158310667
1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione
CID 141165582
(2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate
CID 172684723
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate
CID 140986607
hexyl diphenyl phosphate
CID 13389453
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane
CID 175673047
N'-[2-(2,4-ditert-butylphenoxy)acetyl]hexanehydrazide
CID 17356816
2,4-ditert-butyl-1-(2,4-ditert-butylphenoxy)benzene;dibutyltin
CID 160778767

Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butylphenyl) octyl phosphate?
The IUPAC name of bis(2,4-ditert-butylphenyl) octyl phosphate (CID 159721323) is bis(2,4-ditert-butylphenyl) octyl phosphate.
What is the SMILES notation for bis(2,4-ditert-butylphenyl) octyl phosphate?
The canonical SMILES for bis(2,4-ditert-butylphenyl) octyl phosphate is CCCCCCCCOP(=O)(Oc1ccc(C(C)(C)C)cc1C(C)(C)C)Oc1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of bis(2,4-ditert-butylphenyl) octyl phosphate?
The InChIKey is NABNGHSOGURRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59O4P/c1-14-15-16-17-18-19-24-38-41(37,39-31-22-20-27(33(2,3)4)25-29(31)35(8,9)10)40-32-23-21-28(34(5,6)7)26-30(32)36(11,12)13/h20-23,25-26H,14-19,24H2,1-13H3.
What are the key properties of bis(2,4-ditert-butylphenyl) octyl phosphate?
bis(2,4-ditert-butylphenyl) octyl phosphate has a molecular weight of 586.84 g/mol, XLogP of 11.82, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-ditert-butylphenyl) octyl phosphate is sourced from PubChem (CID 159721323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).