2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol;3,5-ditert-butylphenol

C36H59NO2 — CID 158827924

IUPAC2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol;3,5-ditert-butylphenol
SMILESCC(C)(C)c1cc(O)cc(C(C)(C)C)c1.CCCCC1CCCN1c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H37NO.C14H22O/c1-8-9-11-17-12-10-13-23(17)19-15-16(21(2,3)4)14-18(20(19)24)22(5,6)7;1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h14-15,17,24H,8-13H2,1-7H3;7-9,15H,1-6H3
InChIKeyIWRGZULCHAVKQP-UHFFFAOYSA-N
MW537.87 g/mol
LogP10.13
Rot. Bonds4

About 2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol;3,5-ditert-butylphenol

2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol;3,5-ditert-butylphenol (PubChem CID 158827924) has the molecular formula C36H59NO2 and a molecular weight of 537.87 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol;3,5-ditert-butylphenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol;3,5-ditert-butylphenol
PubChem CID158827924
Molecular FormulaC36H59NO2
Molecular Weight537.87 g/mol
Exact Mass537.45
IUPAC Name2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol;3,5-ditert-butylphenol
SMILESCC(C)(C)c1cc(O)cc(C(C)(C)C)c1.CCCCC1CCCN1c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H37NO.C14H22O/c1-8-9-11-17-12-10-13-23(17)19-15-16(21(2,3)4)14-18(20(19)24)22(5,6)7;1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h14-15,17,24H,8-13H2,1-7H3;7-9,15H,1-6H3
InChIKeyIWRGZULCHAVKQP-UHFFFAOYSA-N
XLogP10.13
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.87
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol;3,5-ditert-butylphenol?
The IUPAC name of 2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol;3,5-ditert-butylphenol (CID 158827924) is 2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol;3,5-ditert-butylphenol.
What is the SMILES notation for 2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol;3,5-ditert-butylphenol?
The canonical SMILES for 2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol;3,5-ditert-butylphenol is CC(C)(C)c1cc(O)cc(C(C)(C)C)c1.CCCCC1CCCN1c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol;3,5-ditert-butylphenol?
The InChIKey is IWRGZULCHAVKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO.C14H22O/c1-8-9-11-17-12-10-13-23(17)19-15-16(21(2,3)4)14-18(20(19)24)22(5,6)7;1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h14-15,17,24H,8-13H2,1-7H3;7-9,15H,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol;3,5-ditert-butylphenol?
2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol;3,5-ditert-butylphenol has a molecular weight of 537.87 g/mol, XLogP of 10.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol;3,5-ditert-butylphenol is sourced from PubChem (CID 158827924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).