[4-methyl-4-(2-propan-2-ylphenyl)peroxypentan-2-yl] 2-methylprop-2-enoate

C19H28O4 — CID 164851860

IUPAC[4-methyl-4-(2-propan-2-ylphenyl)peroxypentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CC(C)(C)OOc1ccccc1C(C)C
InChIInChI=1S/C19H28O4/c1-13(2)16-10-8-9-11-17(16)22-23-19(6,7)12-15(5)21-18(20)14(3)4/h8-11,13,15H,3,12H2,1-2,4-7H3
InChIKeyAFWAZPQLFHRIHF-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.80
Rot. Bonds8

About [4-methyl-4-(2-propan-2-ylphenyl)peroxypentan-2-yl] 2-methylprop-2-enoate

[4-methyl-4-(2-propan-2-ylphenyl)peroxypentan-2-yl] 2-methylprop-2-enoate (PubChem CID 164851860) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is [4-methyl-4-(2-propan-2-ylphenyl)peroxypentan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-methyl-4-(2-propan-2-ylphenyl)peroxypentan-2-yl] 2-methylprop-2-enoate
PubChem CID164851860
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name[4-methyl-4-(2-propan-2-ylphenyl)peroxypentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CC(C)(C)OOc1ccccc1C(C)C
InChIInChI=1S/C19H28O4/c1-13(2)16-10-8-9-11-17(16)22-23-19(6,7)12-15(5)21-18(20)14(3)4/h8-11,13,15H,3,12H2,1-2,4-7H3
InChIKeyAFWAZPQLFHRIHF-UHFFFAOYSA-N
XLogP4.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-methyl-4-(2-propan-2-ylphenyl)peroxypentan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-methyl-4-(2-propan-2-ylphenyl)peroxypentan-2-yl] 2-methylprop-2-enoate (CID 164851860) is [4-methyl-4-(2-propan-2-ylphenyl)peroxypentan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-methyl-4-(2-propan-2-ylphenyl)peroxypentan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-methyl-4-(2-propan-2-ylphenyl)peroxypentan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)CC(C)(C)OOc1ccccc1C(C)C.
What is the InChIKey of [4-methyl-4-(2-propan-2-ylphenyl)peroxypentan-2-yl] 2-methylprop-2-enoate?
The InChIKey is AFWAZPQLFHRIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-13(2)16-10-8-9-11-17(16)22-23-19(6,7)12-15(5)21-18(20)14(3)4/h8-11,13,15H,3,12H2,1-2,4-7H3.
What are the key properties of [4-methyl-4-(2-propan-2-ylphenyl)peroxypentan-2-yl] 2-methylprop-2-enoate?
[4-methyl-4-(2-propan-2-ylphenyl)peroxypentan-2-yl] 2-methylprop-2-enoate has a molecular weight of 320.43 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-4-(2-propan-2-ylphenyl)peroxypentan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 164851860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).