2-[(2,4-ditert-butylphenoxy)-(2,4-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid

C33H55O8P — CID 69284409

IUPAC2-[(2,4-ditert-butylphenoxy)-(2,4-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid
SMILESCC(C)(C)c1ccc(OC(c2ccc(C(C)(C)C)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1.O=P(O)(O)O
InChIInChI=1S/C33H52O4.H3O4P/c1-29(2,3)22-13-15-24(25(17-22)31(7,8)9)28(33(19-34,20-35)21-36)37-27-16-14-23(30(4,5)6)18-26(27)32(10,11)12;1-5(2,3)4/h13-18,28,34-36H,19-21H2,1-12H3;(H3,1,2,3,4)
InChIKeyLSARSXFDYJGYFP-UHFFFAOYSA-N
MW610.77 g/mol
LogP6.03
Rot. Bonds7

About 2-[(2,4-ditert-butylphenoxy)-(2,4-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid

2-[(2,4-ditert-butylphenoxy)-(2,4-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid (PubChem CID 69284409) has the molecular formula C33H55O8P and a molecular weight of 610.77 g/mol. Its IUPAC name is 2-[(2,4-ditert-butylphenoxy)-(2,4-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid.

Molecular Properties

Compound Name2-[(2,4-ditert-butylphenoxy)-(2,4-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid
PubChem CID69284409
Molecular FormulaC33H55O8P
Molecular Weight610.77 g/mol
Exact Mass610.36
IUPAC Name2-[(2,4-ditert-butylphenoxy)-(2,4-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid
SMILESCC(C)(C)c1ccc(OC(c2ccc(C(C)(C)C)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1.O=P(O)(O)O
InChIInChI=1S/C33H52O4.H3O4P/c1-29(2,3)22-13-15-24(25(17-22)31(7,8)9)28(33(19-34,20-35)21-36)37-27-16-14-23(30(4,5)6)18-26(27)32(10,11)12;1-5(2,3)4/h13-18,28,34-36H,19-21H2,1-12H3;(H3,1,2,3,4)
InChIKeyLSARSXFDYJGYFP-UHFFFAOYSA-N
XLogP6.03
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.77
LogP ≤ 56.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-ditert-butylphenoxy)-(2,4-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid?
The IUPAC name of 2-[(2,4-ditert-butylphenoxy)-(2,4-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid (CID 69284409) is 2-[(2,4-ditert-butylphenoxy)-(2,4-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid.
What is the SMILES notation for 2-[(2,4-ditert-butylphenoxy)-(2,4-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid?
The canonical SMILES for 2-[(2,4-ditert-butylphenoxy)-(2,4-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid is CC(C)(C)c1ccc(OC(c2ccc(C(C)(C)C)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1.O=P(O)(O)O.
What is the InChIKey of 2-[(2,4-ditert-butylphenoxy)-(2,4-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid?
The InChIKey is LSARSXFDYJGYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O4.H3O4P/c1-29(2,3)22-13-15-24(25(17-22)31(7,8)9)28(33(19-34,20-35)21-36)37-27-16-14-23(30(4,5)6)18-26(27)32(10,11)12;1-5(2,3)4/h13-18,28,34-36H,19-21H2,1-12H3;(H3,1,2,3,4).
What are the key properties of 2-[(2,4-ditert-butylphenoxy)-(2,4-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid?
2-[(2,4-ditert-butylphenoxy)-(2,4-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid has a molecular weight of 610.77 g/mol, XLogP of 6.03, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-ditert-butylphenoxy)-(2,4-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid is sourced from PubChem (CID 69284409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).