[3-tert-butyl-2-(3-tert-butyl-2-phenylheptan-2-yl)peroxyheptan-2-yl]benzene

C34H54O2 — CID 141102212

IUPAC[3-tert-butyl-2-(3-tert-butyl-2-phenylheptan-2-yl)peroxyheptan-2-yl]benzene
SMILESCCCCC(C(C)(C)C)C(C)(OOC(C)(c1ccccc1)C(CCCC)C(C)(C)C)c1ccccc1
InChIInChI=1S/C34H54O2/c1-11-13-25-29(31(3,4)5)33(9,27-21-17-15-18-22-27)35-36-34(10,28-23-19-16-20-24-28)30(26-14-12-2)32(6,7)8/h15-24,29-30H,11-14,25-26H2,1-10H3
InChIKeyKPIWEWOAHUPROH-UHFFFAOYSA-N
MW494.80 g/mol
LogP10.47
Rot. Bonds13

About [3-tert-butyl-2-(3-tert-butyl-2-phenylheptan-2-yl)peroxyheptan-2-yl]benzene

[3-tert-butyl-2-(3-tert-butyl-2-phenylheptan-2-yl)peroxyheptan-2-yl]benzene (PubChem CID 141102212) has the molecular formula C34H54O2 and a molecular weight of 494.80 g/mol. Its IUPAC name is [3-tert-butyl-2-(3-tert-butyl-2-phenylheptan-2-yl)peroxyheptan-2-yl]benzene.

Molecular Properties

Compound Name[3-tert-butyl-2-(3-tert-butyl-2-phenylheptan-2-yl)peroxyheptan-2-yl]benzene
PubChem CID141102212
Molecular FormulaC34H54O2
Molecular Weight494.80 g/mol
Exact Mass494.41
IUPAC Name[3-tert-butyl-2-(3-tert-butyl-2-phenylheptan-2-yl)peroxyheptan-2-yl]benzene
SMILESCCCCC(C(C)(C)C)C(C)(OOC(C)(c1ccccc1)C(CCCC)C(C)(C)C)c1ccccc1
InChIInChI=1S/C34H54O2/c1-11-13-25-29(31(3,4)5)33(9,27-21-17-15-18-22-27)35-36-34(10,28-23-19-16-20-24-28)30(26-14-12-2)32(6,7)8/h15-24,29-30H,11-14,25-26H2,1-10H3
InChIKeyKPIWEWOAHUPROH-UHFFFAOYSA-N
XLogP10.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(2-tert-butyl-1-methoxy-1-phenyldecyl)benzene
CID 151749731
[2-(4,4-dimethyl-2-phenyl-3-propan-2-ylpentan-2-yl)peroxy-4,4-dimethyl-3-propan-2-ylpentan-2-yl]benzene
CID 141207627
tert-butylbenzene;hexane
CID 175254424
tributyl(trityl)phosphanium fluoride
CID 18356165
2,2,4-trimethyloctan-3-ylbenzene
CID 151316851
1,1,1-triphenylhexan-2-amine
CID 164823082
2-(2,2-dimethylhexan-3-ylperoxy)propan-2-ylbenzene
CID 155094998
(2-butyl-1,1-diphenyldecyl)benzene
CID 150177254
(3-methyl-2-phenyloctan-2-yl)benzene
CID 174435866
3-N,3-N-diethyl-2-phenylheptane-2,3-diamine
CID 43829678
butyl-(4,4-dimethylpentyl)-diphenylphosphanium
CID 58520425
1-phenylpentyl formate
CID 54289292

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-2-(3-tert-butyl-2-phenylheptan-2-yl)peroxyheptan-2-yl]benzene?
The IUPAC name of [3-tert-butyl-2-(3-tert-butyl-2-phenylheptan-2-yl)peroxyheptan-2-yl]benzene (CID 141102212) is [3-tert-butyl-2-(3-tert-butyl-2-phenylheptan-2-yl)peroxyheptan-2-yl]benzene.
What is the SMILES notation for [3-tert-butyl-2-(3-tert-butyl-2-phenylheptan-2-yl)peroxyheptan-2-yl]benzene?
The canonical SMILES for [3-tert-butyl-2-(3-tert-butyl-2-phenylheptan-2-yl)peroxyheptan-2-yl]benzene is CCCCC(C(C)(C)C)C(C)(OOC(C)(c1ccccc1)C(CCCC)C(C)(C)C)c1ccccc1.
What is the InChIKey of [3-tert-butyl-2-(3-tert-butyl-2-phenylheptan-2-yl)peroxyheptan-2-yl]benzene?
The InChIKey is KPIWEWOAHUPROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O2/c1-11-13-25-29(31(3,4)5)33(9,27-21-17-15-18-22-27)35-36-34(10,28-23-19-16-20-24-28)30(26-14-12-2)32(6,7)8/h15-24,29-30H,11-14,25-26H2,1-10H3.
What are the key properties of [3-tert-butyl-2-(3-tert-butyl-2-phenylheptan-2-yl)peroxyheptan-2-yl]benzene?
[3-tert-butyl-2-(3-tert-butyl-2-phenylheptan-2-yl)peroxyheptan-2-yl]benzene has a molecular weight of 494.80 g/mol, XLogP of 10.47, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-2-(3-tert-butyl-2-phenylheptan-2-yl)peroxyheptan-2-yl]benzene is sourced from PubChem (CID 141102212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).