1,3-bis(2-tert-butylperoxypropan-2-yl)benzene

C40H68O8 — CID 161027852

IUPAC1,3-bis(2-tert-butylperoxypropan-2-yl)benzene
SMILESCC(C)(C)OOC(C)(C)c1cccc(C(C)(C)OOC(C)(C)C)c1.CC(C)(C)OOC(C)(C)c1cccc(C(C)(C)OOC(C)(C)C)c1
InChIInChI=1S/2C20H34O4/c2*1-17(2,3)21-23-19(7,8)15-12-11-13-16(14-15)20(9,10)24-22-18(4,5)6/h2*11-14H,1-10H3
InChIKeyTZFOMNQCCPWXDV-UHFFFAOYSA-N
MW676.98 g/mol
LogP11.30
Rot. Bonds12

About 1,3-bis(2-tert-butylperoxypropan-2-yl)benzene

1,3-bis(2-tert-butylperoxypropan-2-yl)benzene (PubChem CID 161027852) has the molecular formula C40H68O8 and a molecular weight of 676.98 g/mol. Its IUPAC name is 1,3-bis(2-tert-butylperoxypropan-2-yl)benzene.

Molecular Properties

Compound Name1,3-bis(2-tert-butylperoxypropan-2-yl)benzene
PubChem CID161027852
Molecular FormulaC40H68O8
Molecular Weight676.98 g/mol
Exact Mass676.49
IUPAC Name1,3-bis(2-tert-butylperoxypropan-2-yl)benzene
SMILESCC(C)(C)OOC(C)(C)c1cccc(C(C)(C)OOC(C)(C)C)c1.CC(C)(C)OOC(C)(C)c1cccc(C(C)(C)OOC(C)(C)C)c1
InChIInChI=1S/2C20H34O4/c2*1-17(2,3)21-23-19(7,8)15-12-11-13-16(14-15)20(9,10)24-22-18(4,5)6/h2*11-14H,1-10H3
InChIKeyTZFOMNQCCPWXDV-UHFFFAOYSA-N
XLogP11.30
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.98
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1,3-bis(2-tert-butylperoxypropan-2-yl)benzene?
The IUPAC name of 1,3-bis(2-tert-butylperoxypropan-2-yl)benzene (CID 161027852) is 1,3-bis(2-tert-butylperoxypropan-2-yl)benzene.
What is the SMILES notation for 1,3-bis(2-tert-butylperoxypropan-2-yl)benzene?
The canonical SMILES for 1,3-bis(2-tert-butylperoxypropan-2-yl)benzene is CC(C)(C)OOC(C)(C)c1cccc(C(C)(C)OOC(C)(C)C)c1.CC(C)(C)OOC(C)(C)c1cccc(C(C)(C)OOC(C)(C)C)c1.
What is the InChIKey of 1,3-bis(2-tert-butylperoxypropan-2-yl)benzene?
The InChIKey is TZFOMNQCCPWXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H34O4/c2*1-17(2,3)21-23-19(7,8)15-12-11-13-16(14-15)20(9,10)24-22-18(4,5)6/h2*11-14H,1-10H3.
What are the key properties of 1,3-bis(2-tert-butylperoxypropan-2-yl)benzene?
1,3-bis(2-tert-butylperoxypropan-2-yl)benzene has a molecular weight of 676.98 g/mol, XLogP of 11.30, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-tert-butylperoxypropan-2-yl)benzene is sourced from PubChem (CID 161027852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).