1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-ethylbenzenecarboperoxoate

C16H24O4 — CID 173268003

IUPAC1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-ethylbenzenecarboperoxoate
SMILESCCc1ccc(C(=O)OOC(C)COC(C)(C)C)cc1
InChIInChI=1S/C16H24O4/c1-6-13-7-9-14(10-8-13)15(17)20-19-12(2)11-18-16(3,4)5/h7-10,12H,6,11H2,1-5H3
InChIKeyLKCLLKJCYPOGCG-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.54
Rot. Bonds6

About 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-ethylbenzenecarboperoxoate

1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-ethylbenzenecarboperoxoate (PubChem CID 173268003) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-ethylbenzenecarboperoxoate.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-ethylbenzenecarboperoxoate
PubChem CID173268003
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-ethylbenzenecarboperoxoate
SMILESCCc1ccc(C(=O)OOC(C)COC(C)(C)C)cc1
InChIInChI=1S/C16H24O4/c1-6-13-7-9-14(10-8-13)15(17)20-19-12(2)11-18-16(3,4)5/h7-10,12H,6,11H2,1-5H3
InChIKeyLKCLLKJCYPOGCG-UHFFFAOYSA-N
XLogP3.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-propan-2-ylbenzenecarboperoxoate
CID 173267995
1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-[ethenyl(dimethyl)silyl]benzenecarboperoxoate
CID 173266423
propan-2-yl 4-ethylbenzenecarboperoxoate
CID 173268012
[1-(4-ethylbenzoyl)peroxy-2,2-dimethylpropyl] 4-ethylbenzenecarboperoxoate
CID 173266680
1-[1-(4-ethylbenzoyl)peroxyethoxycarbonyloxy]ethyl 4-ethylbenzenecarboperoxoate
CID 139901182
1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate
CID 173266370
propan-2-yl 4-ethylbenzoate
CID 583760
octan-2-yl 4-tert-butylbenzenecarboperoxoate
CID 173266684
1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
CID 173267169
[2-methyl-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate
CID 173265903
2-butan-2-yloxy-1-(4-ethylphenyl)ethanone
CID 60904693
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-ethylbenzenecarboperoxoate?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-ethylbenzenecarboperoxoate (CID 173268003) is 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-ethylbenzenecarboperoxoate.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-ethylbenzenecarboperoxoate?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-ethylbenzenecarboperoxoate is CCc1ccc(C(=O)OOC(C)COC(C)(C)C)cc1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-ethylbenzenecarboperoxoate?
The InChIKey is LKCLLKJCYPOGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-6-13-7-9-14(10-8-13)15(17)20-19-12(2)11-18-16(3,4)5/h7-10,12H,6,11H2,1-5H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-ethylbenzenecarboperoxoate?
1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-ethylbenzenecarboperoxoate has a molecular weight of 280.36 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-ethylbenzenecarboperoxoate is sourced from PubChem (CID 173268003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).