1-(1-tert-butylperoxy-3-methylpentyl)-4-methylbenzene

C17H28O2 — CID 171934133

IUPAC1-(1-tert-butylperoxy-3-methylpentyl)-4-methylbenzene
SMILESCCC(C)CC(OOC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C17H28O2/c1-7-13(2)12-16(18-19-17(4,5)6)15-10-8-14(3)9-11-15/h8-11,13,16H,7,12H2,1-6H3
InChIKeyWSUGNYZFTFFVLU-UHFFFAOYSA-N
MW264.41 g/mol
LogP5.22
Rot. Bonds6

About 1-(1-tert-butylperoxy-3-methylpentyl)-4-methylbenzene

1-(1-tert-butylperoxy-3-methylpentyl)-4-methylbenzene (PubChem CID 171934133) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-(1-tert-butylperoxy-3-methylpentyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1-tert-butylperoxy-3-methylpentyl)-4-methylbenzene
PubChem CID171934133
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name1-(1-tert-butylperoxy-3-methylpentyl)-4-methylbenzene
SMILESCCC(C)CC(OOC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C17H28O2/c1-7-13(2)12-16(18-19-17(4,5)6)15-10-8-14(3)9-11-15/h8-11,13,16H,7,12H2,1-6H3
InChIKeyWSUGNYZFTFFVLU-UHFFFAOYSA-N
XLogP5.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.41
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 1-(1-tert-butylperoxy-3-methylpentyl)-4-methylbenzene?
The IUPAC name of 1-(1-tert-butylperoxy-3-methylpentyl)-4-methylbenzene (CID 171934133) is 1-(1-tert-butylperoxy-3-methylpentyl)-4-methylbenzene.
What is the SMILES notation for 1-(1-tert-butylperoxy-3-methylpentyl)-4-methylbenzene?
The canonical SMILES for 1-(1-tert-butylperoxy-3-methylpentyl)-4-methylbenzene is CCC(C)CC(OOC(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of 1-(1-tert-butylperoxy-3-methylpentyl)-4-methylbenzene?
The InChIKey is WSUGNYZFTFFVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-7-13(2)12-16(18-19-17(4,5)6)15-10-8-14(3)9-11-15/h8-11,13,16H,7,12H2,1-6H3.
What are the key properties of 1-(1-tert-butylperoxy-3-methylpentyl)-4-methylbenzene?
1-(1-tert-butylperoxy-3-methylpentyl)-4-methylbenzene has a molecular weight of 264.41 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylperoxy-3-methylpentyl)-4-methylbenzene is sourced from PubChem (CID 171934133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).