19-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptatriacontan-19-yl dihydrogen phosphate

C48H91O5P — CID 140995157

IUPAC19-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptatriacontan-19-yl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(OP(=O)(O)O)c1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C48H91O5P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-48(53-54(50,51)52,44-41-43(3)46(49)45(42-44)47(4,5)6)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h41-42,49H,7-40H2,1-6H3,(H2,50,51,52)
InChIKeyVIPZWGCESHOONM-UHFFFAOYSA-N
MW779.22 g/mol
LogP16.61
Rot. Bonds37

About 19-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptatriacontan-19-yl dihydrogen phosphate

19-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptatriacontan-19-yl dihydrogen phosphate (PubChem CID 140995157) has the molecular formula C48H91O5P and a molecular weight of 779.22 g/mol. Its IUPAC name is 19-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptatriacontan-19-yl dihydrogen phosphate.

Molecular Properties

Compound Name19-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptatriacontan-19-yl dihydrogen phosphate
PubChem CID140995157
Molecular FormulaC48H91O5P
Molecular Weight779.22 g/mol
Exact Mass778.66
IUPAC Name19-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptatriacontan-19-yl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(OP(=O)(O)O)c1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C48H91O5P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-48(53-54(50,51)52,44-41-43(3)46(49)45(42-44)47(4,5)6)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h41-42,49H,7-40H2,1-6H3,(H2,50,51,52)
InChIKeyVIPZWGCESHOONM-UHFFFAOYSA-N
XLogP16.61
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.22
LogP ≤ 516.61
H-Bond Donors ≤ 53
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

23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid
CID 88736278
2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645
2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-2-yl]phenol
CID 139825010
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid
CID 57214564
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid
CID 174952166
2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate
CID 174888546
2-tert-butyl-6-methyl-4-(2-methylbutan-2-yl)phenol
CID 20689836
(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
CID 174769524
(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
(3,5-ditert-butyl-2-hydroxyphenyl) decanoate
CID 174769108
2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol
CID 87459267
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149

Frequently Asked Questions

What is the IUPAC name of 19-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptatriacontan-19-yl dihydrogen phosphate?
The IUPAC name of 19-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptatriacontan-19-yl dihydrogen phosphate (CID 140995157) is 19-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptatriacontan-19-yl dihydrogen phosphate.
What is the SMILES notation for 19-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptatriacontan-19-yl dihydrogen phosphate?
The canonical SMILES for 19-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptatriacontan-19-yl dihydrogen phosphate is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(OP(=O)(O)O)c1cc(C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 19-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptatriacontan-19-yl dihydrogen phosphate?
The InChIKey is VIPZWGCESHOONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H91O5P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-48(53-54(50,51)52,44-41-43(3)46(49)45(42-44)47(4,5)6)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h41-42,49H,7-40H2,1-6H3,(H2,50,51,52).
What are the key properties of 19-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptatriacontan-19-yl dihydrogen phosphate?
19-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptatriacontan-19-yl dihydrogen phosphate has a molecular weight of 779.22 g/mol, XLogP of 16.61, 37 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptatriacontan-19-yl dihydrogen phosphate is sourced from PubChem (CID 140995157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).