phosphono tridecyl 1,1,3-tris(5-butyl-4-hydroxy-2-methylphenyl)butyl phosphate

C50H80O10P2 — CID 174794335

IUPACphosphono tridecyl 1,1,3-tris(5-butyl-4-hydroxy-2-methylphenyl)butyl phosphate
SMILESCCCCCCCCCCCCCOP(=O)(OC(CC(C)c1cc(CCCC)c(O)cc1C)(c1cc(CCCC)c(O)cc1C)c1cc(CCCC)c(O)cc1C)OP(=O)(O)O
InChIInChI=1S/C50H80O10P2/c1-9-13-17-18-19-20-21-22-23-24-25-29-58-62(57,60-61(54,55)56)59-50(45-34-42(27-15-11-3)48(52)31-38(45)6,46-35-43(28-16-12-4)49(53)32-39(46)7)36-40(8)44-33-41(26-14-10-2)47(51)30-37(44)5/h30-35,40,51-53H,9-29,36H2,1-8H3,(H2,54,55,56)
InChIKeyPONTYHOGKTXQSD-UHFFFAOYSA-N
MW903.13 g/mol
LogP14.76
Rot. Bonds31

About phosphono tridecyl 1,1,3-tris(5-butyl-4-hydroxy-2-methylphenyl)butyl phosphate

phosphono tridecyl 1,1,3-tris(5-butyl-4-hydroxy-2-methylphenyl)butyl phosphate (PubChem CID 174794335) has the molecular formula C50H80O10P2 and a molecular weight of 903.13 g/mol. Its IUPAC name is phosphono tridecyl 1,1,3-tris(5-butyl-4-hydroxy-2-methylphenyl)butyl phosphate.

Molecular Properties

Compound Namephosphono tridecyl 1,1,3-tris(5-butyl-4-hydroxy-2-methylphenyl)butyl phosphate
PubChem CID174794335
Molecular FormulaC50H80O10P2
Molecular Weight903.13 g/mol
Exact Mass902.52
IUPAC Namephosphono tridecyl 1,1,3-tris(5-butyl-4-hydroxy-2-methylphenyl)butyl phosphate
SMILESCCCCCCCCCCCCCOP(=O)(OC(CC(C)c1cc(CCCC)c(O)cc1C)(c1cc(CCCC)c(O)cc1C)c1cc(CCCC)c(O)cc1C)OP(=O)(O)O
InChIInChI=1S/C50H80O10P2/c1-9-13-17-18-19-20-21-22-23-24-25-29-58-62(57,60-61(54,55)56)59-50(45-34-42(27-15-11-3)48(52)31-38(45)6,46-35-43(28-16-12-4)49(53)32-39(46)7)36-40(8)44-33-41(26-14-10-2)47(51)30-37(44)5/h30-35,40,51-53H,9-29,36H2,1-8H3,(H2,54,55,56)
InChIKeyPONTYHOGKTXQSD-UHFFFAOYSA-N
XLogP14.76
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.13
LogP ≤ 514.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

dihexyl phosphono phosphate
CID 87086295
dodecyl phosphono tetradecyl phosphate
CID 175243600
heptyl nonyl phosphono phosphate
CID 174822042
potassium;didodecyl phosphono phosphate;hydride
CID 175169291
2-butyl-4-[1-(5-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite
CID 175689697
4-[1,1-bis(5-butyl-4-hydroxy-2-methylphenyl)heptadecan-3-yl]-2-butyl-5-methylphenol
CID 174701958
2-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylphenol
CID 21406058
octadecyl phenyl phosphono phosphate
CID 174802974
2-tert-butyl-5-methyl-4-[[octoxy(octyl)phosphoryl]oxymethyl]phenol
CID 88844160
2-phenoxyethyl phosphono tetradecyl phosphate
CID 174879807
dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate
CID 21446624
ethanol;hexadecyl dihydrogen phosphate
CID 174523308

Frequently Asked Questions

What is the IUPAC name of phosphono tridecyl 1,1,3-tris(5-butyl-4-hydroxy-2-methylphenyl)butyl phosphate?
The IUPAC name of phosphono tridecyl 1,1,3-tris(5-butyl-4-hydroxy-2-methylphenyl)butyl phosphate (CID 174794335) is phosphono tridecyl 1,1,3-tris(5-butyl-4-hydroxy-2-methylphenyl)butyl phosphate.
What is the SMILES notation for phosphono tridecyl 1,1,3-tris(5-butyl-4-hydroxy-2-methylphenyl)butyl phosphate?
The canonical SMILES for phosphono tridecyl 1,1,3-tris(5-butyl-4-hydroxy-2-methylphenyl)butyl phosphate is CCCCCCCCCCCCCOP(=O)(OC(CC(C)c1cc(CCCC)c(O)cc1C)(c1cc(CCCC)c(O)cc1C)c1cc(CCCC)c(O)cc1C)OP(=O)(O)O.
What is the InChIKey of phosphono tridecyl 1,1,3-tris(5-butyl-4-hydroxy-2-methylphenyl)butyl phosphate?
The InChIKey is PONTYHOGKTXQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H80O10P2/c1-9-13-17-18-19-20-21-22-23-24-25-29-58-62(57,60-61(54,55)56)59-50(45-34-42(27-15-11-3)48(52)31-38(45)6,46-35-43(28-16-12-4)49(53)32-39(46)7)36-40(8)44-33-41(26-14-10-2)47(51)30-37(44)5/h30-35,40,51-53H,9-29,36H2,1-8H3,(H2,54,55,56).
What are the key properties of phosphono tridecyl 1,1,3-tris(5-butyl-4-hydroxy-2-methylphenyl)butyl phosphate?
phosphono tridecyl 1,1,3-tris(5-butyl-4-hydroxy-2-methylphenyl)butyl phosphate has a molecular weight of 903.13 g/mol, XLogP of 14.76, 31 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono tridecyl 1,1,3-tris(5-butyl-4-hydroxy-2-methylphenyl)butyl phosphate is sourced from PubChem (CID 174794335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).