4-[(4-methylphenyl)methylperoxymethyl]-2,6-di(propan-2-yl)phenol

C21H28O3 — CID 59712642

IUPAC4-[(4-methylphenyl)methylperoxymethyl]-2,6-di(propan-2-yl)phenol
SMILESCc1ccc(COOCc2cc(C(C)C)c(O)c(C(C)C)c2)cc1
InChIInChI=1S/C21H28O3/c1-14(2)19-10-18(11-20(15(3)4)21(19)22)13-24-23-12-17-8-6-16(5)7-9-17/h6-11,14-15,22H,12-13H2,1-5H3
InChIKeyNGYFCZHKPSYEPB-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.60
Rot. Bonds7

About 4-[(4-methylphenyl)methylperoxymethyl]-2,6-di(propan-2-yl)phenol

4-[(4-methylphenyl)methylperoxymethyl]-2,6-di(propan-2-yl)phenol (PubChem CID 59712642) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methylperoxymethyl]-2,6-di(propan-2-yl)phenol.

Molecular Properties

Compound Name4-[(4-methylphenyl)methylperoxymethyl]-2,6-di(propan-2-yl)phenol
PubChem CID59712642
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name4-[(4-methylphenyl)methylperoxymethyl]-2,6-di(propan-2-yl)phenol
SMILESCc1ccc(COOCc2cc(C(C)C)c(O)c(C(C)C)c2)cc1
InChIInChI=1S/C21H28O3/c1-14(2)19-10-18(11-20(15(3)4)21(19)22)13-24-23-12-17-8-6-16(5)7-9-17/h6-11,14-15,22H,12-13H2,1-5H3
InChIKeyNGYFCZHKPSYEPB-UHFFFAOYSA-N
XLogP5.60
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methylperoxymethyl]-2,6-di(propan-2-yl)phenol?
The IUPAC name of 4-[(4-methylphenyl)methylperoxymethyl]-2,6-di(propan-2-yl)phenol (CID 59712642) is 4-[(4-methylphenyl)methylperoxymethyl]-2,6-di(propan-2-yl)phenol.
What is the SMILES notation for 4-[(4-methylphenyl)methylperoxymethyl]-2,6-di(propan-2-yl)phenol?
The canonical SMILES for 4-[(4-methylphenyl)methylperoxymethyl]-2,6-di(propan-2-yl)phenol is Cc1ccc(COOCc2cc(C(C)C)c(O)c(C(C)C)c2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methylperoxymethyl]-2,6-di(propan-2-yl)phenol?
The InChIKey is NGYFCZHKPSYEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-14(2)19-10-18(11-20(15(3)4)21(19)22)13-24-23-12-17-8-6-16(5)7-9-17/h6-11,14-15,22H,12-13H2,1-5H3.
What are the key properties of 4-[(4-methylphenyl)methylperoxymethyl]-2,6-di(propan-2-yl)phenol?
4-[(4-methylphenyl)methylperoxymethyl]-2,6-di(propan-2-yl)phenol has a molecular weight of 328.45 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methylperoxymethyl]-2,6-di(propan-2-yl)phenol is sourced from PubChem (CID 59712642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).