1-tert-butylperoxyhexane;dodecanoyl dodecaneperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene

C52H90O8 — CID 174387799

IUPAC1-tert-butylperoxyhexane;dodecanoyl dodecaneperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
SMILESCC(C)(OOC(C)(C)c1ccccc1)c1ccccc1.CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC.CCCCCCOOC(C)(C)C
InChIInChI=1S/C24H46O4.C18H22O2.C10H22O2/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2;1-17(2,15-11-7-5-8-12-15)19-20-18(3,4)16-13-9-6-10-14-16;1-5-6-7-8-9-11-12-10(2,3)4/h3-22H2,1-2H3;5-14H,1-4H3;5-9H2,1-4H3
InChIKeyGMTKNMLCXXIIAD-UHFFFAOYSA-N
MW843.28 g/mol
LogP15.95
Rot. Bonds31

About 1-tert-butylperoxyhexane;dodecanoyl dodecaneperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene

1-tert-butylperoxyhexane;dodecanoyl dodecaneperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene (PubChem CID 174387799) has the molecular formula C52H90O8 and a molecular weight of 843.28 g/mol. Its IUPAC name is 1-tert-butylperoxyhexane;dodecanoyl dodecaneperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene.

Molecular Properties

Compound Name1-tert-butylperoxyhexane;dodecanoyl dodecaneperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
PubChem CID174387799
Molecular FormulaC52H90O8
Molecular Weight843.28 g/mol
Exact Mass842.66
IUPAC Name1-tert-butylperoxyhexane;dodecanoyl dodecaneperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
SMILESCC(C)(OOC(C)(C)c1ccccc1)c1ccccc1.CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC.CCCCCCOOC(C)(C)C
InChIInChI=1S/C24H46O4.C18H22O2.C10H22O2/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2;1-17(2,15-11-7-5-8-12-15)19-20-18(3,4)16-13-9-6-10-14-16;1-5-6-7-8-9-11-12-10(2,3)4/h3-22H2,1-2H3;5-14H,1-4H3;5-9H2,1-4H3
InChIKeyGMTKNMLCXXIIAD-UHFFFAOYSA-N
XLogP15.95
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.28
LogP ≤ 515.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-phenylpropan-2-yl dodecaneperoxoate
CID 139990274
8-tert-butylperoxyoctyl octanoate
CID 151668949
2-tert-butylperoxy-2-methylpropane;decanoyl decaneperoxoate
CID 174818904
1-(2-phenylpropan-2-ylperoxy)ethyl hexanoate
CID 88658895
octadecyl octadecaneperoxoate
CID 139705570
trityl hexadecanoate
CID 142645574
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
undecanoyloxy undecaneperoxoate
CID 88844001
heptanoyl octaneperoxoate
CID 142686679
heptadecanoyl heptadecaneperoxoate
CID 53438513
octanoyl tridecaneperoxoate
CID 141014591
phenyl triacontanoate
CID 54018873

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylperoxyhexane;dodecanoyl dodecaneperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene?
The IUPAC name of 1-tert-butylperoxyhexane;dodecanoyl dodecaneperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene (CID 174387799) is 1-tert-butylperoxyhexane;dodecanoyl dodecaneperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene.
What is the SMILES notation for 1-tert-butylperoxyhexane;dodecanoyl dodecaneperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene?
The canonical SMILES for 1-tert-butylperoxyhexane;dodecanoyl dodecaneperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene is CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1.CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC.CCCCCCOOC(C)(C)C.
What is the InChIKey of 1-tert-butylperoxyhexane;dodecanoyl dodecaneperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene?
The InChIKey is GMTKNMLCXXIIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4.C18H22O2.C10H22O2/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2;1-17(2,15-11-7-5-8-12-15)19-20-18(3,4)16-13-9-6-10-14-16;1-5-6-7-8-9-11-12-10(2,3)4/h3-22H2,1-2H3;5-14H,1-4H3;5-9H2,1-4H3.
What are the key properties of 1-tert-butylperoxyhexane;dodecanoyl dodecaneperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene?
1-tert-butylperoxyhexane;dodecanoyl dodecaneperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene has a molecular weight of 843.28 g/mol, XLogP of 15.95, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylperoxyhexane;dodecanoyl dodecaneperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene is sourced from PubChem (CID 174387799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).