(2,4-ditert-butylphenyl) 5-tert-butyl-4-hydroxy-2-(3,4,4-trimethylpentyl)benzoate

C33H50O3 — CID 152602466

IUPAC(2,4-ditert-butylphenyl) 5-tert-butyl-4-hydroxy-2-(3,4,4-trimethylpentyl)benzoate
SMILESCC(CCc1cc(O)c(C(C)(C)C)cc1C(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C)C(C)(C)C
InChIInChI=1S/C33H50O3/c1-21(30(2,3)4)14-15-22-18-27(34)25(32(8,9)10)20-24(22)29(35)36-28-17-16-23(31(5,6)7)19-26(28)33(11,12)13/h16-21,34H,14-15H2,1-13H3
InChIKeyYXVCTFXGKWLOIY-UHFFFAOYSA-N
MW494.76 g/mol
LogP9.12
Rot. Bonds5

About (2,4-ditert-butylphenyl) 5-tert-butyl-4-hydroxy-2-(3,4,4-trimethylpentyl)benzoate

(2,4-ditert-butylphenyl) 5-tert-butyl-4-hydroxy-2-(3,4,4-trimethylpentyl)benzoate (PubChem CID 152602466) has the molecular formula C33H50O3 and a molecular weight of 494.76 g/mol. Its IUPAC name is (2,4-ditert-butylphenyl) 5-tert-butyl-4-hydroxy-2-(3,4,4-trimethylpentyl)benzoate.

Molecular Properties

Compound Name(2,4-ditert-butylphenyl) 5-tert-butyl-4-hydroxy-2-(3,4,4-trimethylpentyl)benzoate
PubChem CID152602466
Molecular FormulaC33H50O3
Molecular Weight494.76 g/mol
Exact Mass494.38
IUPAC Name(2,4-ditert-butylphenyl) 5-tert-butyl-4-hydroxy-2-(3,4,4-trimethylpentyl)benzoate
SMILESCC(CCc1cc(O)c(C(C)(C)C)cc1C(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C)C(C)(C)C
InChIInChI=1S/C33H50O3/c1-21(30(2,3)4)14-15-22-18-27(34)25(32(8,9)10)20-24(22)29(35)36-28-17-16-23(31(5,6)7)19-26(28)33(11,12)13/h16-21,34H,14-15H2,1-13H3
InChIKeyYXVCTFXGKWLOIY-UHFFFAOYSA-N
XLogP9.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butylphenyl) 5-tert-butyl-4-hydroxy-2-(3,4,4-trimethylpentyl)benzoate?
The IUPAC name of (2,4-ditert-butylphenyl) 5-tert-butyl-4-hydroxy-2-(3,4,4-trimethylpentyl)benzoate (CID 152602466) is (2,4-ditert-butylphenyl) 5-tert-butyl-4-hydroxy-2-(3,4,4-trimethylpentyl)benzoate.
What is the SMILES notation for (2,4-ditert-butylphenyl) 5-tert-butyl-4-hydroxy-2-(3,4,4-trimethylpentyl)benzoate?
The canonical SMILES for (2,4-ditert-butylphenyl) 5-tert-butyl-4-hydroxy-2-(3,4,4-trimethylpentyl)benzoate is CC(CCc1cc(O)c(C(C)(C)C)cc1C(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C)C(C)(C)C.
What is the InChIKey of (2,4-ditert-butylphenyl) 5-tert-butyl-4-hydroxy-2-(3,4,4-trimethylpentyl)benzoate?
The InChIKey is YXVCTFXGKWLOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O3/c1-21(30(2,3)4)14-15-22-18-27(34)25(32(8,9)10)20-24(22)29(35)36-28-17-16-23(31(5,6)7)19-26(28)33(11,12)13/h16-21,34H,14-15H2,1-13H3.
What are the key properties of (2,4-ditert-butylphenyl) 5-tert-butyl-4-hydroxy-2-(3,4,4-trimethylpentyl)benzoate?
(2,4-ditert-butylphenyl) 5-tert-butyl-4-hydroxy-2-(3,4,4-trimethylpentyl)benzoate has a molecular weight of 494.76 g/mol, XLogP of 9.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butylphenyl) 5-tert-butyl-4-hydroxy-2-(3,4,4-trimethylpentyl)benzoate is sourced from PubChem (CID 152602466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).