(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate

C31H57O5P — CID 140986607

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate
SMILESCCCCCCCCOP(=O)(OCCCCCCCC)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C31H57O5P/c1-9-11-13-15-17-19-21-34-37(33,35-22-20-18-16-14-12-10-2)36-25-26-23-27(30(3,4)5)29(32)28(24-26)31(6,7)8/h23-24,32H,9-22,25H2,1-8H3
InChIKeyDRUIHKFYSGEPTA-UHFFFAOYSA-N
MW540.77 g/mol
LogP10.37
Rot. Bonds19

About (3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate

(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate (PubChem CID 140986607) has the molecular formula C31H57O5P and a molecular weight of 540.77 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate
PubChem CID140986607
Molecular FormulaC31H57O5P
Molecular Weight540.77 g/mol
Exact Mass540.39
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate
SMILESCCCCCCCCOP(=O)(OCCCCCCCC)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C31H57O5P/c1-9-11-13-15-17-19-21-34-37(33,35-22-20-18-16-14-12-10-2)36-25-26-23-27(30(3,4)5)29(32)28(24-26)31(6,7)8/h23-24,32H,9-22,25H2,1-8H3
InChIKeyDRUIHKFYSGEPTA-UHFFFAOYSA-N
XLogP10.37
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.77
LogP ≤ 510.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate
CID 14274930
2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol
CID 23358457
2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol
CID 19991753
butan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel
CID 173257232
(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid
CID 149251641
2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol
CID 87421552
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel
CID 158833007
2,6-ditert-butyl-4-decoxyphenol
CID 18417198
butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate
CID 87837338
2-tert-butyl-4-(decoxymethyl)-6-propan-2-ylphenol
CID 87421639
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate
CID 141354914
dodecyl dioctyl phosphate
CID 57134013

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate (CID 140986607) is (3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate is CCCCCCCCOP(=O)(OCCCCCCCC)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate?
The InChIKey is DRUIHKFYSGEPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57O5P/c1-9-11-13-15-17-19-21-34-37(33,35-22-20-18-16-14-12-10-2)36-25-26-23-27(30(3,4)5)29(32)28(24-26)31(6,7)8/h23-24,32H,9-22,25H2,1-8H3.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate?
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate has a molecular weight of 540.77 g/mol, XLogP of 10.37, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate is sourced from PubChem (CID 140986607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).