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

C20H34O4 — CID 16654

IUPAC1,3-bis(2-tert-butylperoxypropan-2-yl)benzene
SMILESCC(C)(C)OOC(C)(C)c1cccc(C(C)(C)OOC(C)(C)C)c1
InChIInChI=1S/C20H34O4/c1-17(2,3)21-23-19(7,8)15-12-11-13-16(14-15)20(9,10)24-22-18(4,5)6/h11-14H,1-10H3
InChIKeyUBRWPVTUQDJKCC-UHFFFAOYSA-N
MW338.49 g/mol
LogP5.65
Rot. Bonds6

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

1,3-bis(2-tert-butylperoxypropan-2-yl)benzene (PubChem CID 16654) has the molecular formula C20H34O4 and a molecular weight of 338.49 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 CID16654
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
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
InChIInChI=1S/C20H34O4/c1-17(2,3)21-23-19(7,8)15-12-11-13-16(14-15)20(9,10)24-22-18(4,5)6/h11-14H,1-10H3
InChIKeyUBRWPVTUQDJKCC-UHFFFAOYSA-N
XLogP5.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.65
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

Cumene Hydroperoxide
CID 6629
Dicumyl peroxide
CID 6641
1,4-Bis(alpha-(t-butyldioxy)isopropyl)benzene
CID 17721
Tert-butyl cumene peroxide
CID 76997
Bis(tert-butyldioxyisopropyl)benzene
CID 11856263
1-(4-Isopropylphenyl)-1-methylethyl hydroperoxide
CID 60989
alpha,alpha'-Dihydroxy-1,3-diisopropylbenzene
CID 74816
1,1'-(1,4-Phenylenebis(1-methylethylidene))bis(hydroperoxide)
CID 201059
1-tert-Butyl-3,5-bis(2-methoxypropan-2-yl)benzene
CID 21600631
1,3-Benzenedimethanol, alpha1,alpha3-dimethyl-alpha1,alpha3-diphenyl-
CID 117139
Neodecaneperoxoic acid, 1,1'-(1,3-phenylenebis(1-methylethylidene)) ester
CID 44152428
8-Hydroperoxy-p-cymene
CID 10130134

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 16654) 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.
What is the InChIKey of 1,3-bis(2-tert-butylperoxypropan-2-yl)benzene?
The InChIKey is UBRWPVTUQDJKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-17(2,3)21-23-19(7,8)15-12-11-13-16(14-15)20(9,10)24-22-18(4,5)6/h11-14H,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 338.49 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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 16654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).