(3-hydroperoxy-3-methyl-1-phenylbutyl)benzene

C17H20O2 — CID 12643778

IUPAC(3-hydroperoxy-3-methyl-1-phenylbutyl)benzene
SMILESCC(C)(CC(c1ccccc1)c1ccccc1)OO
InChIInChI=1S/C17H20O2/c1-17(2,19-18)13-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16,18H,13H2,1-2H3
InChIKeyQXCBPIFFZOLPFF-UHFFFAOYSA-N
MW256.35 g/mol
LogP4.48
Rot. Bonds5

About (3-hydroperoxy-3-methyl-1-phenylbutyl)benzene

(3-hydroperoxy-3-methyl-1-phenylbutyl)benzene (PubChem CID 12643778) has the molecular formula C17H20O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is (3-hydroperoxy-3-methyl-1-phenylbutyl)benzene.

Molecular Properties

Compound Name(3-hydroperoxy-3-methyl-1-phenylbutyl)benzene
PubChem CID12643778
Molecular FormulaC17H20O2
Molecular Weight256.35 g/mol
Exact Mass256.15
IUPAC Name(3-hydroperoxy-3-methyl-1-phenylbutyl)benzene
SMILESCC(C)(CC(c1ccccc1)c1ccccc1)OO
InChIInChI=1S/C17H20O2/c1-17(2,19-18)13-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16,18H,13H2,1-2H3
InChIKeyQXCBPIFFZOLPFF-UHFFFAOYSA-N
XLogP4.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 54.48
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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Frequently Asked Questions

What is the IUPAC name of (3-hydroperoxy-3-methyl-1-phenylbutyl)benzene?
The IUPAC name of (3-hydroperoxy-3-methyl-1-phenylbutyl)benzene (CID 12643778) is (3-hydroperoxy-3-methyl-1-phenylbutyl)benzene.
What is the SMILES notation for (3-hydroperoxy-3-methyl-1-phenylbutyl)benzene?
The canonical SMILES for (3-hydroperoxy-3-methyl-1-phenylbutyl)benzene is CC(C)(CC(c1ccccc1)c1ccccc1)OO.
What is the InChIKey of (3-hydroperoxy-3-methyl-1-phenylbutyl)benzene?
The InChIKey is QXCBPIFFZOLPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-17(2,19-18)13-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16,18H,13H2,1-2H3.
What are the key properties of (3-hydroperoxy-3-methyl-1-phenylbutyl)benzene?
(3-hydroperoxy-3-methyl-1-phenylbutyl)benzene has a molecular weight of 256.35 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroperoxy-3-methyl-1-phenylbutyl)benzene is sourced from PubChem (CID 12643778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).