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

C17H26O4 — CID 173267995

IUPAC1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-propan-2-ylbenzenecarboperoxoate
SMILESCC(COC(C)(C)C)OOC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H26O4/c1-12(2)14-7-9-15(10-8-14)16(18)21-20-13(3)11-19-17(4,5)6/h7-10,12-13H,11H2,1-6H3
InChIKeyXBOAYYQDWFYVOJ-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.10
Rot. Bonds6

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

1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-propan-2-ylbenzenecarboperoxoate (PubChem CID 173267995) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-propan-2-ylbenzenecarboperoxoate.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-propan-2-ylbenzenecarboperoxoate
PubChem CID173267995
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-propan-2-ylbenzenecarboperoxoate
SMILESCC(COC(C)(C)C)OOC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H26O4/c1-12(2)14-7-9-15(10-8-14)16(18)21-20-13(3)11-19-17(4,5)6/h7-10,12-13H,11H2,1-6H3
InChIKeyXBOAYYQDWFYVOJ-UHFFFAOYSA-N
XLogP4.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.10
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-ethylbenzenecarboperoxoate
CID 173268003
1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-[ethenyl(dimethyl)silyl]benzenecarboperoxoate
CID 173266423
[2-(2-ethoxyethoxy)-1-(4-propan-2-ylbenzoyl)peroxyethyl] 4-propan-2-ylbenzenecarboperoxoate
CID 173265206
[1-(4-propan-2-ylbenzoyl)peroxy-3-propoxypropyl] 4-propan-2-ylbenzenecarboperoxoate
CID 173266310
3-methoxybutyl 4-propan-2-ylbenzenecarboperoxoate
CID 173266525
[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]phenyl]-(4-propan-2-ylphenyl)methanone
CID 145003434
3-(3,3-dimethylbutoxy)butyl 4-propan-2-ylbenzoate
CID 176944051
tert-butyl 4-(1-bromoethyl)benzoate
CID 67484052
pentan-2-yl 4-propan-2-ylbenzoate
CID 121443905
prop-2-ynyl 4-propan-2-ylbenzoate
CID 58591842
octan-2-yl 4-tert-butylbenzenecarboperoxoate
CID 173266684
(2-amino-2-oxoethyl) 4-propan-2-ylbenzoate
CID 2505465

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-propan-2-ylbenzenecarboperoxoate?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-propan-2-ylbenzenecarboperoxoate (CID 173267995) is 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-propan-2-ylbenzenecarboperoxoate.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-propan-2-ylbenzenecarboperoxoate?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-propan-2-ylbenzenecarboperoxoate is CC(COC(C)(C)C)OOC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-propan-2-ylbenzenecarboperoxoate?
The InChIKey is XBOAYYQDWFYVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-12(2)14-7-9-15(10-8-14)16(18)21-20-13(3)11-19-17(4,5)6/h7-10,12-13H,11H2,1-6H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-propan-2-ylbenzenecarboperoxoate?
1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-propan-2-ylbenzenecarboperoxoate has a molecular weight of 294.39 g/mol, XLogP of 4.10, 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-propan-2-ylbenzenecarboperoxoate is sourced from PubChem (CID 173267995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).