2-hydroperoxybutan-2-ylbenzene

C10H14O2 — CID 15510207

IUPAC2-hydroperoxybutan-2-ylbenzene
SMILESCCC(C)(OO)c1ccccc1
InChIInChI=1S/C10H14O2/c1-3-10(2,12-11)9-7-5-4-6-8-9/h4-8,11H,3H2,1-2H3
InChIKeyPKSZTVKEDWHDDO-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.80
Rot. Bonds3

About 2-hydroperoxybutan-2-ylbenzene

2-hydroperoxybutan-2-ylbenzene (PubChem CID 15510207) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-hydroperoxybutan-2-ylbenzene.

Molecular Properties

Compound Name2-hydroperoxybutan-2-ylbenzene
PubChem CID15510207
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2-hydroperoxybutan-2-ylbenzene
SMILESCCC(C)(OO)c1ccccc1
InChIInChI=1S/C10H14O2/c1-3-10(2,12-11)9-7-5-4-6-8-9/h4-8,11H,3H2,1-2H3
InChIKeyPKSZTVKEDWHDDO-UHFFFAOYSA-N
XLogP2.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.80
H-Bond Donors ≤ 51
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

[(2R)-2-hydroperoxyhexan-2-yl]benzene
CID 102075199
2-[3-[3-(2-phenylbutan-2-ylperoxy)pentan-3-ylperoxy]pentan-3-ylperoxy]butan-2-ylbenzene
CID 171749540
2-[2-[2-[2-(2-phenylbutan-2-ylperoxy)butan-2-ylperoxy]butan-2-ylperoxy]butan-2-ylperoxy]butan-2-ylbenzene
CID 171749550
2-phenylbutan-2-yl ethaneperoxoate
CID 167293135
2-phenylbutan-2-yl 2-methylbutanoate
CID 59331016
2-hydroperoxypropan-2-ylbenzene;hydrochloride
CID 174888264
1-bromo-4-(2-phenylbutan-2-yloxymethyl)benzene
CID 5105675
ethane;3-methylpentan-3-ylbenzene
CID 90745317
2-phenylpentan-2-yloxysilane
CID 123717994
1-[ethoxy(methyl)amino]-1-phenylethanol
CID 88599607
[4-hydroperoxy-4-(2-hydroperoxy-4-methyl-4-phenylpentan-2-yl)peroxy-2-methylpentan-2-yl]benzene
CID 21406617
3,3,4,5,5-pentamethylheptan-4-ylbenzene
CID 144815892

Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxybutan-2-ylbenzene?
The IUPAC name of 2-hydroperoxybutan-2-ylbenzene (CID 15510207) is 2-hydroperoxybutan-2-ylbenzene.
What is the SMILES notation for 2-hydroperoxybutan-2-ylbenzene?
The canonical SMILES for 2-hydroperoxybutan-2-ylbenzene is CCC(C)(OO)c1ccccc1.
What is the InChIKey of 2-hydroperoxybutan-2-ylbenzene?
The InChIKey is PKSZTVKEDWHDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-10(2,12-11)9-7-5-4-6-8-9/h4-8,11H,3H2,1-2H3.
What are the key properties of 2-hydroperoxybutan-2-ylbenzene?
2-hydroperoxybutan-2-ylbenzene has a molecular weight of 166.22 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxybutan-2-ylbenzene is sourced from PubChem (CID 15510207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).