2-[3-[3-(2-phenylbutan-2-ylperoxy)pentan-3-ylperoxy]pentan-3-ylperoxy]butan-2-ylbenzene

C30H46O6 — CID 171749540

IUPAC2-[3-[3-(2-phenylbutan-2-ylperoxy)pentan-3-ylperoxy]pentan-3-ylperoxy]butan-2-ylbenzene
SMILESCCC(CC)(OOC(CC)(CC)OOC(C)(CC)c1ccccc1)OOC(C)(CC)c1ccccc1
InChIInChI=1S/C30H46O6/c1-9-27(7,25-21-17-15-18-22-25)31-33-29(11-3,12-4)35-36-30(13-5,14-6)34-32-28(8,10-2)26-23-19-16-20-24-26/h15-24H,9-14H2,1-8H3
InChIKeyLXQFJSFGLIEYGR-UHFFFAOYSA-N
MW502.69 g/mol
LogP8.51
Rot. Bonds17

About 2-[3-[3-(2-phenylbutan-2-ylperoxy)pentan-3-ylperoxy]pentan-3-ylperoxy]butan-2-ylbenzene

2-[3-[3-(2-phenylbutan-2-ylperoxy)pentan-3-ylperoxy]pentan-3-ylperoxy]butan-2-ylbenzene (PubChem CID 171749540) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is 2-[3-[3-(2-phenylbutan-2-ylperoxy)pentan-3-ylperoxy]pentan-3-ylperoxy]butan-2-ylbenzene.

Molecular Properties

Compound Name2-[3-[3-(2-phenylbutan-2-ylperoxy)pentan-3-ylperoxy]pentan-3-ylperoxy]butan-2-ylbenzene
PubChem CID171749540
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Name2-[3-[3-(2-phenylbutan-2-ylperoxy)pentan-3-ylperoxy]pentan-3-ylperoxy]butan-2-ylbenzene
SMILESCCC(CC)(OOC(CC)(CC)OOC(C)(CC)c1ccccc1)OOC(C)(CC)c1ccccc1
InChIInChI=1S/C30H46O6/c1-9-27(7,25-21-17-15-18-22-25)31-33-29(11-3,12-4)35-36-30(13-5,14-6)34-32-28(8,10-2)26-23-19-16-20-24-26/h15-24H,9-14H2,1-8H3
InChIKeyLXQFJSFGLIEYGR-UHFFFAOYSA-N
XLogP8.51
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[3-[3-(2-phenylbutan-2-ylperoxy)pentan-3-ylperoxy]pentan-3-ylperoxy]butan-2-ylbenzene with MolForge

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Related Compounds

2-[2-[2-[2-(2-phenylbutan-2-ylperoxy)butan-2-ylperoxy]butan-2-ylperoxy]butan-2-ylperoxy]butan-2-ylbenzene
CID 171749550
2-hydroperoxybutan-2-ylbenzene
CID 15510207
2-phenylbutan-2-yl ethaneperoxoate
CID 167293135
2-ethylperoxypropan-2-ylbenzene
CID 14923166
1-bromo-4-(2-phenylbutan-2-yloxymethyl)benzene
CID 5105675
(2-tert-butylperoxy-4-methylpentan-2-yl)benzene
CID 54108901
2-phenylbutan-2-yl 2-methylbutanoate
CID 59331016
ethane;3-methylpentan-3-ylbenzene
CID 90745317
2-phenylpentan-2-yloxysilane
CID 123717994
2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174400461
(2-tert-butylperoxy-1-diethoxyphosphorylpropan-2-yl)benzene
CID 154712033
[1-(2,2-diphenylpropylperoxy)-2-phenylpropan-2-yl]benzene
CID 23018909

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-phenylbutan-2-ylperoxy)pentan-3-ylperoxy]pentan-3-ylperoxy]butan-2-ylbenzene?
The IUPAC name of 2-[3-[3-(2-phenylbutan-2-ylperoxy)pentan-3-ylperoxy]pentan-3-ylperoxy]butan-2-ylbenzene (CID 171749540) is 2-[3-[3-(2-phenylbutan-2-ylperoxy)pentan-3-ylperoxy]pentan-3-ylperoxy]butan-2-ylbenzene.
What is the SMILES notation for 2-[3-[3-(2-phenylbutan-2-ylperoxy)pentan-3-ylperoxy]pentan-3-ylperoxy]butan-2-ylbenzene?
The canonical SMILES for 2-[3-[3-(2-phenylbutan-2-ylperoxy)pentan-3-ylperoxy]pentan-3-ylperoxy]butan-2-ylbenzene is CCC(CC)(OOC(CC)(CC)OOC(C)(CC)c1ccccc1)OOC(C)(CC)c1ccccc1.
What is the InChIKey of 2-[3-[3-(2-phenylbutan-2-ylperoxy)pentan-3-ylperoxy]pentan-3-ylperoxy]butan-2-ylbenzene?
The InChIKey is LXQFJSFGLIEYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O6/c1-9-27(7,25-21-17-15-18-22-25)31-33-29(11-3,12-4)35-36-30(13-5,14-6)34-32-28(8,10-2)26-23-19-16-20-24-26/h15-24H,9-14H2,1-8H3.
What are the key properties of 2-[3-[3-(2-phenylbutan-2-ylperoxy)pentan-3-ylperoxy]pentan-3-ylperoxy]butan-2-ylbenzene?
2-[3-[3-(2-phenylbutan-2-ylperoxy)pentan-3-ylperoxy]pentan-3-ylperoxy]butan-2-ylbenzene has a molecular weight of 502.69 g/mol, XLogP of 8.51, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-phenylbutan-2-ylperoxy)pentan-3-ylperoxy]pentan-3-ylperoxy]butan-2-ylbenzene is sourced from PubChem (CID 171749540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).