[4-hydroperoxy-4-(2-hydroperoxy-4-methyl-4-phenylpentan-2-yl)peroxy-2-methylpentan-2-yl]benzene

C24H34O6 — CID 21406617

IUPAC[4-hydroperoxy-4-(2-hydroperoxy-4-methyl-4-phenylpentan-2-yl)peroxy-2-methylpentan-2-yl]benzene
SMILESCC(CC(C)(C)c1ccccc1)(OO)OOC(C)(CC(C)(C)c1ccccc1)OO
InChIInChI=1S/C24H34O6/c1-21(2,19-13-9-7-10-14-19)17-23(5,27-25)29-30-24(6,28-26)18-22(3,4)20-15-11-8-12-16-20/h7-16,25-26H,17-18H2,1-6H3
InChIKeyLSWIRYNKGWANGY-UHFFFAOYSA-N
MW418.53 g/mol
LogP6.08
Rot. Bonds11

About [4-hydroperoxy-4-(2-hydroperoxy-4-methyl-4-phenylpentan-2-yl)peroxy-2-methylpentan-2-yl]benzene

[4-hydroperoxy-4-(2-hydroperoxy-4-methyl-4-phenylpentan-2-yl)peroxy-2-methylpentan-2-yl]benzene (PubChem CID 21406617) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [4-hydroperoxy-4-(2-hydroperoxy-4-methyl-4-phenylpentan-2-yl)peroxy-2-methylpentan-2-yl]benzene.

Molecular Properties

Compound Name[4-hydroperoxy-4-(2-hydroperoxy-4-methyl-4-phenylpentan-2-yl)peroxy-2-methylpentan-2-yl]benzene
PubChem CID21406617
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name[4-hydroperoxy-4-(2-hydroperoxy-4-methyl-4-phenylpentan-2-yl)peroxy-2-methylpentan-2-yl]benzene
SMILESCC(CC(C)(C)c1ccccc1)(OO)OOC(C)(CC(C)(C)c1ccccc1)OO
InChIInChI=1S/C24H34O6/c1-21(2,19-13-9-7-10-14-19)17-23(5,27-25)29-30-24(6,28-26)18-22(3,4)20-15-11-8-12-16-20/h7-16,25-26H,17-18H2,1-6H3
InChIKeyLSWIRYNKGWANGY-UHFFFAOYSA-N
XLogP6.08
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 56.08
H-Bond Donors ≤ 52
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'}

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Related Compounds

(2,4,4,6-tetramethyl-6-phenylheptan-2-yl)benzene
CID 164800464
CID 158792811
CID 158792811
(4-chloro-2,4-dimethylpentan-2-yl)benzene
CID 13095883
methanamine;methane;2,4,4-trimethylpentan-2-ylbenzene
CID 144516441
2-hydroperoxypropan-2-ylbenzene;hydrochloride
CID 174888264
2-hydroperoxybutan-2-ylbenzene
CID 15510207
3,3,5-trimethyl-5-phenylhexanoic acid
CID 167163397
(2S,4R)-2,4-diphenylpentane-2,4-diol
CID 139037078
methyl 2-amino-2,4-dimethyl-4-phenylpentanoate
CID 14899524
(2,4-dimethyl-4-phenylhexan-2-yl)benzene;ethane
CID 90935976
ethane;methanol;methoxymethane;[4-methyl-2-(2-methyl-2-phenylpropyl)-4-phenylhexan-2-yl]benzene
CID 91457518
methyl 2-[(1-methoxy-2,4-dimethyl-1-oxo-4-phenylpentan-2-yl)diazenyl]-2,4-dimethyl-4-phenylpentanoate
CID 14899540

Frequently Asked Questions

What is the IUPAC name of [4-hydroperoxy-4-(2-hydroperoxy-4-methyl-4-phenylpentan-2-yl)peroxy-2-methylpentan-2-yl]benzene?
The IUPAC name of [4-hydroperoxy-4-(2-hydroperoxy-4-methyl-4-phenylpentan-2-yl)peroxy-2-methylpentan-2-yl]benzene (CID 21406617) is [4-hydroperoxy-4-(2-hydroperoxy-4-methyl-4-phenylpentan-2-yl)peroxy-2-methylpentan-2-yl]benzene.
What is the SMILES notation for [4-hydroperoxy-4-(2-hydroperoxy-4-methyl-4-phenylpentan-2-yl)peroxy-2-methylpentan-2-yl]benzene?
The canonical SMILES for [4-hydroperoxy-4-(2-hydroperoxy-4-methyl-4-phenylpentan-2-yl)peroxy-2-methylpentan-2-yl]benzene is CC(CC(C)(C)c1ccccc1)(OO)OOC(C)(CC(C)(C)c1ccccc1)OO.
What is the InChIKey of [4-hydroperoxy-4-(2-hydroperoxy-4-methyl-4-phenylpentan-2-yl)peroxy-2-methylpentan-2-yl]benzene?
The InChIKey is LSWIRYNKGWANGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O6/c1-21(2,19-13-9-7-10-14-19)17-23(5,27-25)29-30-24(6,28-26)18-22(3,4)20-15-11-8-12-16-20/h7-16,25-26H,17-18H2,1-6H3.
What are the key properties of [4-hydroperoxy-4-(2-hydroperoxy-4-methyl-4-phenylpentan-2-yl)peroxy-2-methylpentan-2-yl]benzene?
[4-hydroperoxy-4-(2-hydroperoxy-4-methyl-4-phenylpentan-2-yl)peroxy-2-methylpentan-2-yl]benzene has a molecular weight of 418.53 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroperoxy-4-(2-hydroperoxy-4-methyl-4-phenylpentan-2-yl)peroxy-2-methylpentan-2-yl]benzene is sourced from PubChem (CID 21406617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).