1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl-triacontoxyphosphinic acid

C49H93O4P — CID 56608011

IUPAC1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl-triacontoxyphosphinic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)C(CC)c1cc(C(C)(C)CC)c(O)c(C(C)(C)CC)c1
InChIInChI=1S/C49H93O4P/c1-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-53-54(51,52)46(10-2)43-41-44(48(5,6)11-3)47(50)45(42-43)49(7,8)12-4/h41-42,46,50H,9-40H2,1-8H3,(H,51,52)
InChIKeyGFVYAXAVGOLBKE-UHFFFAOYSA-N
MW777.25 g/mol
LogP17.36
Rot. Bonds37

About 1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl-triacontoxyphosphinic acid

1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl-triacontoxyphosphinic acid (PubChem CID 56608011) has the molecular formula C49H93O4P and a molecular weight of 777.25 g/mol. Its IUPAC name is 1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl-triacontoxyphosphinic acid.

Molecular Properties

Compound Name1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl-triacontoxyphosphinic acid
PubChem CID56608011
Molecular FormulaC49H93O4P
Molecular Weight777.25 g/mol
Exact Mass776.68
IUPAC Name1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl-triacontoxyphosphinic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)C(CC)c1cc(C(C)(C)CC)c(O)c(C(C)(C)CC)c1
InChIInChI=1S/C49H93O4P/c1-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-53-54(51,52)46(10-2)43-41-44(48(5,6)11-3)47(50)45(42-43)49(7,8)12-4/h41-42,46,50H,9-40H2,1-8H3,(H,51,52)
InChIKeyGFVYAXAVGOLBKE-UHFFFAOYSA-N
XLogP17.36
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.25
LogP ≤ 517.36
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)methyl octadecyl hydrogen phosphate
CID 14274930
CID 162331984
CID 162331984
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate
CID 140986607
octatriacontyl dihydrogen phosphate
CID 140979287
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol
CID 19991753
2,6-ditert-butyl-4-decoxyphenol
CID 18417198
CID 170843971
CID 170843971

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl-triacontoxyphosphinic acid?
The IUPAC name of 1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl-triacontoxyphosphinic acid (CID 56608011) is 1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl-triacontoxyphosphinic acid.
What is the SMILES notation for 1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl-triacontoxyphosphinic acid?
The canonical SMILES for 1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl-triacontoxyphosphinic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)C(CC)c1cc(C(C)(C)CC)c(O)c(C(C)(C)CC)c1.
What is the InChIKey of 1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl-triacontoxyphosphinic acid?
The InChIKey is GFVYAXAVGOLBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H93O4P/c1-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-53-54(51,52)46(10-2)43-41-44(48(5,6)11-3)47(50)45(42-43)49(7,8)12-4/h41-42,46,50H,9-40H2,1-8H3,(H,51,52).
What are the key properties of 1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl-triacontoxyphosphinic acid?
1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl-triacontoxyphosphinic acid has a molecular weight of 777.25 g/mol, XLogP of 17.36, 37 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl-triacontoxyphosphinic acid is sourced from PubChem (CID 56608011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).