[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate

C29H43O4P — CID 141015068

IUPAC[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate
SMILESC=CC(C)(C)c1ccc(OP(=O)(O)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C29H43O4P/c1-13-29(11,12)21-15-17-25(23(19-21)28(8,9)10)33-34(30,31)32-24-16-14-20(26(2,3)4)18-22(24)27(5,6)7/h13-19H,1H2,2-12H3,(H,30,31)
InChIKeyFZLSTGPJYYZTFF-UHFFFAOYSA-N
MW486.63 g/mol
LogP8.60
Rot. Bonds6

About [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate

[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate (PubChem CID 141015068) has the molecular formula C29H43O4P and a molecular weight of 486.63 g/mol. Its IUPAC name is [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate.

Molecular Properties

Compound Name[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate
PubChem CID141015068
Molecular FormulaC29H43O4P
Molecular Weight486.63 g/mol
Exact Mass486.29
IUPAC Name[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate
SMILESC=CC(C)(C)c1ccc(OP(=O)(O)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C29H43O4P/c1-13-29(11,12)21-15-17-25(23(19-21)28(8,9)10)33-34(30,31)32-24-16-14-20(26(2,3)4)18-22(24)27(5,6)7/h13-19H,1H2,2-12H3,(H,30,31)
InChIKeyFZLSTGPJYYZTFF-UHFFFAOYSA-N
XLogP8.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

sodium [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) phosphate
CID 158188636
(2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate
CID 172684723
(2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate
CID 140989157
bis(2,4-ditert-butylphenyl) hydrogen phosphate;1,3-ditert-butylbenzene;2,4-ditert-butylphenol;tris(2,4-ditert-butylphenyl) phosphate
CID 159691743
(2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159327100
bis(2,4-ditert-butylphenyl) sulfanyl phosphate
CID 173040283
tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane
CID 175673047
bis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate
CID 175526623
(2,4-ditert-butyl-6-ethylidenecyclohexa-2,4-dien-1-yl) (2,4-ditert-butylphenyl) hydrogen phosphate
CID 140989155
bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate
CID 158310667
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
sodium bis(2,4-ditert-butylphenoxy) phosphate
CID 141264993

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate?
The IUPAC name of [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate (CID 141015068) is [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate.
What is the SMILES notation for [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate?
The canonical SMILES for [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate is C=CC(C)(C)c1ccc(OP(=O)(O)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate?
The InChIKey is FZLSTGPJYYZTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43O4P/c1-13-29(11,12)21-15-17-25(23(19-21)28(8,9)10)33-34(30,31)32-24-16-14-20(26(2,3)4)18-22(24)27(5,6)7/h13-19H,1H2,2-12H3,(H,30,31).
What are the key properties of [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate?
[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate has a molecular weight of 486.63 g/mol, XLogP of 8.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate is sourced from PubChem (CID 141015068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).