2-(3-hydroperoxy-3-methylbutyl)-1,3,5-trimethylbenzene

C14H22O2 — CID 15582073

IUPAC2-(3-hydroperoxy-3-methylbutyl)-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(CCC(C)(C)OO)c(C)c1
InChIInChI=1S/C14H22O2/c1-10-8-11(2)13(12(3)9-10)6-7-14(4,5)16-15/h8-9,15H,6-7H2,1-5H3
InChIKeyIFGQUKXLMPYCRN-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.81
Rot. Bonds4

About 2-(3-hydroperoxy-3-methylbutyl)-1,3,5-trimethylbenzene

2-(3-hydroperoxy-3-methylbutyl)-1,3,5-trimethylbenzene (PubChem CID 15582073) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-(3-hydroperoxy-3-methylbutyl)-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-(3-hydroperoxy-3-methylbutyl)-1,3,5-trimethylbenzene
PubChem CID15582073
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-(3-hydroperoxy-3-methylbutyl)-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(CCC(C)(C)OO)c(C)c1
InChIInChI=1S/C14H22O2/c1-10-8-11(2)13(12(3)9-10)6-7-14(4,5)16-15/h8-9,15H,6-7H2,1-5H3
InChIKeyIFGQUKXLMPYCRN-UHFFFAOYSA-N
XLogP3.81
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.81
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-(3-hydroperoxy-3-methylbutyl)-1,3,5-trimethylbenzene?
The IUPAC name of 2-(3-hydroperoxy-3-methylbutyl)-1,3,5-trimethylbenzene (CID 15582073) is 2-(3-hydroperoxy-3-methylbutyl)-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-(3-hydroperoxy-3-methylbutyl)-1,3,5-trimethylbenzene?
The canonical SMILES for 2-(3-hydroperoxy-3-methylbutyl)-1,3,5-trimethylbenzene is Cc1cc(C)c(CCC(C)(C)OO)c(C)c1.
What is the InChIKey of 2-(3-hydroperoxy-3-methylbutyl)-1,3,5-trimethylbenzene?
The InChIKey is IFGQUKXLMPYCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-10-8-11(2)13(12(3)9-10)6-7-14(4,5)16-15/h8-9,15H,6-7H2,1-5H3.
What are the key properties of 2-(3-hydroperoxy-3-methylbutyl)-1,3,5-trimethylbenzene?
2-(3-hydroperoxy-3-methylbutyl)-1,3,5-trimethylbenzene has a molecular weight of 222.33 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroperoxy-3-methylbutyl)-1,3,5-trimethylbenzene is sourced from PubChem (CID 15582073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).