3,3-bis(tert-butylperoxy)butylbenzene

C18H30O4 — CID 139605327

IUPAC3,3-bis(tert-butylperoxy)butylbenzene
SMILESCC(C)(C)OOC(C)(CCc1ccccc1)OOC(C)(C)C
InChIInChI=1S/C18H30O4/c1-16(2,3)19-21-18(7,22-20-17(4,5)6)14-13-15-11-9-8-10-12-15/h8-12H,13-14H2,1-7H3
InChIKeyKELOQXUHOHIFRY-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.83
Rot. Bonds7

About 3,3-bis(tert-butylperoxy)butylbenzene

3,3-bis(tert-butylperoxy)butylbenzene (PubChem CID 139605327) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 3,3-bis(tert-butylperoxy)butylbenzene.

Molecular Properties

Compound Name3,3-bis(tert-butylperoxy)butylbenzene
PubChem CID139605327
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name3,3-bis(tert-butylperoxy)butylbenzene
SMILESCC(C)(C)OOC(C)(CCc1ccccc1)OOC(C)(C)C
InChIInChI=1S/C18H30O4/c1-16(2,3)19-21-18(7,22-20-17(4,5)6)14-13-15-11-9-8-10-12-15/h8-12H,13-14H2,1-7H3
InChIKeyKELOQXUHOHIFRY-UHFFFAOYSA-N
XLogP4.83
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butylperoxy-2-methylpropane;propylbenzene
CID 161368521
(3-hydroperoxy-3-methylbutyl)benzene
CID 12643770
[5-(3,3-dimethyl-5-phenylpentoxy)-3,3-dimethylpentyl]benzene
CID 174996327
2,2-dimethyl-4-phenylbutan-1-ol
CID 59141048
bis(2-methyl-4-phenylbutan-2-yl) oxalate
CID 163946478
2-methyl-1,4-diphenylbutan-2-ol
CID 103642101
2-methoxy-2-methyl-4-phenylbutanal
CID 105446188
(3,3-dichloro-5-phenylpentyl)benzene
CID 11033683
2,2-dimethyl-4-phenylbutanoyl chloride
CID 121009879
4-[(2-methylpropan-2-yl)oxy]butylbenzene
CID 14937175
2-tert-butylperoxy-2-methylpropane;1,2-dipropylbenzene
CID 162101368
benzene;2-phenylethylbenzene
CID 18982764

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(tert-butylperoxy)butylbenzene?
The IUPAC name of 3,3-bis(tert-butylperoxy)butylbenzene (CID 139605327) is 3,3-bis(tert-butylperoxy)butylbenzene.
What is the SMILES notation for 3,3-bis(tert-butylperoxy)butylbenzene?
The canonical SMILES for 3,3-bis(tert-butylperoxy)butylbenzene is CC(C)(C)OOC(C)(CCc1ccccc1)OOC(C)(C)C.
What is the InChIKey of 3,3-bis(tert-butylperoxy)butylbenzene?
The InChIKey is KELOQXUHOHIFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-16(2,3)19-21-18(7,22-20-17(4,5)6)14-13-15-11-9-8-10-12-15/h8-12H,13-14H2,1-7H3.
What are the key properties of 3,3-bis(tert-butylperoxy)butylbenzene?
3,3-bis(tert-butylperoxy)butylbenzene has a molecular weight of 310.43 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(tert-butylperoxy)butylbenzene is sourced from PubChem (CID 139605327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).