2-(5-hydroperoxy-5-methylhexan-2-yl)-1,3,5-trimethylbenzene

C16H26O2 — CID 15582076

IUPAC2-(5-hydroperoxy-5-methylhexan-2-yl)-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C(C)CCC(C)(C)OO)c(C)c1
InChIInChI=1S/C16H26O2/c1-11-9-13(3)15(14(4)10-11)12(2)7-8-16(5,6)18-17/h9-10,12,17H,7-8H2,1-6H3
InChIKeyGRXVICLBPCEQCM-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.76
Rot. Bonds5

About 2-(5-hydroperoxy-5-methylhexan-2-yl)-1,3,5-trimethylbenzene

2-(5-hydroperoxy-5-methylhexan-2-yl)-1,3,5-trimethylbenzene (PubChem CID 15582076) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-(5-hydroperoxy-5-methylhexan-2-yl)-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-(5-hydroperoxy-5-methylhexan-2-yl)-1,3,5-trimethylbenzene
PubChem CID15582076
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2-(5-hydroperoxy-5-methylhexan-2-yl)-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C(C)CCC(C)(C)OO)c(C)c1
InChIInChI=1S/C16H26O2/c1-11-9-13(3)15(14(4)10-11)12(2)7-8-16(5,6)18-17/h9-10,12,17H,7-8H2,1-6H3
InChIKeyGRXVICLBPCEQCM-UHFFFAOYSA-N
XLogP4.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.76
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 2-(5-hydroperoxy-5-methylhexan-2-yl)-1,3,5-trimethylbenzene?
The IUPAC name of 2-(5-hydroperoxy-5-methylhexan-2-yl)-1,3,5-trimethylbenzene (CID 15582076) is 2-(5-hydroperoxy-5-methylhexan-2-yl)-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-(5-hydroperoxy-5-methylhexan-2-yl)-1,3,5-trimethylbenzene?
The canonical SMILES for 2-(5-hydroperoxy-5-methylhexan-2-yl)-1,3,5-trimethylbenzene is Cc1cc(C)c(C(C)CCC(C)(C)OO)c(C)c1.
What is the InChIKey of 2-(5-hydroperoxy-5-methylhexan-2-yl)-1,3,5-trimethylbenzene?
The InChIKey is GRXVICLBPCEQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-11-9-13(3)15(14(4)10-11)12(2)7-8-16(5,6)18-17/h9-10,12,17H,7-8H2,1-6H3.
What are the key properties of 2-(5-hydroperoxy-5-methylhexan-2-yl)-1,3,5-trimethylbenzene?
2-(5-hydroperoxy-5-methylhexan-2-yl)-1,3,5-trimethylbenzene has a molecular weight of 250.38 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroperoxy-5-methylhexan-2-yl)-1,3,5-trimethylbenzene is sourced from PubChem (CID 15582076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).