(3-hydroperoxy-3-methylbutyl)benzene

C11H16O2 — CID 12643770

IUPAC(3-hydroperoxy-3-methylbutyl)benzene
SMILESCC(C)(CCc1ccccc1)OO
InChIInChI=1S/C11H16O2/c1-11(2,13-12)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
InChIKeyKCATTWAVKHALFH-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.89
Rot. Bonds4

About (3-hydroperoxy-3-methylbutyl)benzene

(3-hydroperoxy-3-methylbutyl)benzene (PubChem CID 12643770) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3-hydroperoxy-3-methylbutyl)benzene.

Molecular Properties

Compound Name(3-hydroperoxy-3-methylbutyl)benzene
PubChem CID12643770
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3-hydroperoxy-3-methylbutyl)benzene
SMILESCC(C)(CCc1ccccc1)OO
InChIInChI=1S/C11H16O2/c1-11(2,13-12)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
InChIKeyKCATTWAVKHALFH-UHFFFAOYSA-N
XLogP2.89
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.89
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

bis(2-methyl-4-phenylbutan-2-yl) oxalate
CID 163946478
2,2-dimethyl-4-phenylbutan-1-ol
CID 59141048
2-methyl-1,4-diphenylbutan-2-ol
CID 103642101
benzene;2-phenylethylbenzene
CID 18982764
2,2-dimethyl-4-phenylbutanoyl chloride
CID 121009879
[5-(3,3-dimethyl-5-phenylpentoxy)-3,3-dimethylpentyl]benzene
CID 174996327
3,3-bis(tert-butylperoxy)butylbenzene
CID 139605327
ethane;methane;2-phenylethylbenzene
CID 158652330
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428
(2-methyl-5-phenylpentan-2-yl) hydrogen carbonate
CID 150202343
3-methylpentan-3-ol;2-methyl-4-phenylbutan-2-ol
CID 69277375
2-hydroxy-2-methyl-4-phenylbutanal
CID 10241365

Frequently Asked Questions

What is the IUPAC name of (3-hydroperoxy-3-methylbutyl)benzene?
The IUPAC name of (3-hydroperoxy-3-methylbutyl)benzene (CID 12643770) is (3-hydroperoxy-3-methylbutyl)benzene.
What is the SMILES notation for (3-hydroperoxy-3-methylbutyl)benzene?
The canonical SMILES for (3-hydroperoxy-3-methylbutyl)benzene is CC(C)(CCc1ccccc1)OO.
What is the InChIKey of (3-hydroperoxy-3-methylbutyl)benzene?
The InChIKey is KCATTWAVKHALFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-11(2,13-12)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3.
What are the key properties of (3-hydroperoxy-3-methylbutyl)benzene?
(3-hydroperoxy-3-methylbutyl)benzene has a molecular weight of 180.25 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroperoxy-3-methylbutyl)benzene is sourced from PubChem (CID 12643770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).