1,3-bis[2-(2-methylbut-3-en-2-ylperoxy)propan-2-yl]benzene

C22H34O4 — CID 19814593

IUPAC1,3-bis[2-(2-methylbut-3-en-2-ylperoxy)propan-2-yl]benzene
SMILESC=CC(C)(C)OOC(C)(C)c1cccc(C(C)(C)OOC(C)(C)C=C)c1
InChIInChI=1S/C22H34O4/c1-11-19(3,4)23-25-21(7,8)17-14-13-15-18(16-17)22(9,10)26-24-20(5,6)12-2/h11-16H,1-2H2,3-10H3
InChIKeyQEWLOHRGOCSLQM-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.98
Rot. Bonds10

About 1,3-bis[2-(2-methylbut-3-en-2-ylperoxy)propan-2-yl]benzene

1,3-bis[2-(2-methylbut-3-en-2-ylperoxy)propan-2-yl]benzene (PubChem CID 19814593) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 1,3-bis[2-(2-methylbut-3-en-2-ylperoxy)propan-2-yl]benzene.

Molecular Properties

Compound Name1,3-bis[2-(2-methylbut-3-en-2-ylperoxy)propan-2-yl]benzene
PubChem CID19814593
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name1,3-bis[2-(2-methylbut-3-en-2-ylperoxy)propan-2-yl]benzene
SMILESC=CC(C)(C)OOC(C)(C)c1cccc(C(C)(C)OOC(C)(C)C=C)c1
InChIInChI=1S/C22H34O4/c1-11-19(3,4)23-25-21(7,8)17-14-13-15-18(16-17)22(9,10)26-24-20(5,6)12-2/h11-16H,1-2H2,3-10H3
InChIKeyQEWLOHRGOCSLQM-UHFFFAOYSA-N
XLogP5.98
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,3-bis[2-(2-methylbut-3-en-2-ylperoxy)propan-2-yl]benzene?
The IUPAC name of 1,3-bis[2-(2-methylbut-3-en-2-ylperoxy)propan-2-yl]benzene (CID 19814593) is 1,3-bis[2-(2-methylbut-3-en-2-ylperoxy)propan-2-yl]benzene.
What is the SMILES notation for 1,3-bis[2-(2-methylbut-3-en-2-ylperoxy)propan-2-yl]benzene?
The canonical SMILES for 1,3-bis[2-(2-methylbut-3-en-2-ylperoxy)propan-2-yl]benzene is C=CC(C)(C)OOC(C)(C)c1cccc(C(C)(C)OOC(C)(C)C=C)c1.
What is the InChIKey of 1,3-bis[2-(2-methylbut-3-en-2-ylperoxy)propan-2-yl]benzene?
The InChIKey is QEWLOHRGOCSLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-11-19(3,4)23-25-21(7,8)17-14-13-15-18(16-17)22(9,10)26-24-20(5,6)12-2/h11-16H,1-2H2,3-10H3.
What are the key properties of 1,3-bis[2-(2-methylbut-3-en-2-ylperoxy)propan-2-yl]benzene?
1,3-bis[2-(2-methylbut-3-en-2-ylperoxy)propan-2-yl]benzene has a molecular weight of 362.51 g/mol, XLogP of 5.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(2-methylbut-3-en-2-ylperoxy)propan-2-yl]benzene is sourced from PubChem (CID 19814593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).