1-(1-tert-butylperoxy-2-cyclohex-2-en-1-ylethyl)-4-methylbenzene

C19H28O2 — CID 171934169

IUPAC1-(1-tert-butylperoxy-2-cyclohex-2-en-1-ylethyl)-4-methylbenzene
SMILESCc1ccc(C(CC2C=CCCC2)OOC(C)(C)C)cc1
InChIInChI=1S/C19H28O2/c1-15-10-12-17(13-11-15)18(20-21-19(2,3)4)14-16-8-6-5-7-9-16/h6,8,10-13,16,18H,5,7,9,14H2,1-4H3
InChIKeyNZIXHUDAQOQTIM-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.53
Rot. Bonds5

About 1-(1-tert-butylperoxy-2-cyclohex-2-en-1-ylethyl)-4-methylbenzene

1-(1-tert-butylperoxy-2-cyclohex-2-en-1-ylethyl)-4-methylbenzene (PubChem CID 171934169) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 1-(1-tert-butylperoxy-2-cyclohex-2-en-1-ylethyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1-tert-butylperoxy-2-cyclohex-2-en-1-ylethyl)-4-methylbenzene
PubChem CID171934169
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name1-(1-tert-butylperoxy-2-cyclohex-2-en-1-ylethyl)-4-methylbenzene
SMILESCc1ccc(C(CC2C=CCCC2)OOC(C)(C)C)cc1
InChIInChI=1S/C19H28O2/c1-15-10-12-17(13-11-15)18(20-21-19(2,3)4)14-16-8-6-5-7-9-16/h6,8,10-13,16,18H,5,7,9,14H2,1-4H3
InChIKeyNZIXHUDAQOQTIM-UHFFFAOYSA-N
XLogP5.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 1-(1-tert-butylperoxy-2-cyclohex-2-en-1-ylethyl)-4-methylbenzene?
The IUPAC name of 1-(1-tert-butylperoxy-2-cyclohex-2-en-1-ylethyl)-4-methylbenzene (CID 171934169) is 1-(1-tert-butylperoxy-2-cyclohex-2-en-1-ylethyl)-4-methylbenzene.
What is the SMILES notation for 1-(1-tert-butylperoxy-2-cyclohex-2-en-1-ylethyl)-4-methylbenzene?
The canonical SMILES for 1-(1-tert-butylperoxy-2-cyclohex-2-en-1-ylethyl)-4-methylbenzene is Cc1ccc(C(CC2C=CCCC2)OOC(C)(C)C)cc1.
What is the InChIKey of 1-(1-tert-butylperoxy-2-cyclohex-2-en-1-ylethyl)-4-methylbenzene?
The InChIKey is NZIXHUDAQOQTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-15-10-12-17(13-11-15)18(20-21-19(2,3)4)14-16-8-6-5-7-9-16/h6,8,10-13,16,18H,5,7,9,14H2,1-4H3.
What are the key properties of 1-(1-tert-butylperoxy-2-cyclohex-2-en-1-ylethyl)-4-methylbenzene?
1-(1-tert-butylperoxy-2-cyclohex-2-en-1-ylethyl)-4-methylbenzene has a molecular weight of 288.43 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylperoxy-2-cyclohex-2-en-1-ylethyl)-4-methylbenzene is sourced from PubChem (CID 171934169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).