1,3,5-trimethyl-2-(methylperoxymethyl)benzene

C11H16O2 — CID 21336207

IUPAC1,3,5-trimethyl-2-(methylperoxymethyl)benzene
SMILESCOOCc1c(C)cc(C)cc1C
InChIInChI=1S/C11H16O2/c1-8-5-9(2)11(7-13-12-4)10(3)6-8/h5-6H,7H2,1-4H3
InChIKeyKNFDPQQZBNDION-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.69
Rot. Bonds3

About 1,3,5-trimethyl-2-(methylperoxymethyl)benzene

1,3,5-trimethyl-2-(methylperoxymethyl)benzene (PubChem CID 21336207) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1,3,5-trimethyl-2-(methylperoxymethyl)benzene.

Molecular Properties

Compound Name1,3,5-trimethyl-2-(methylperoxymethyl)benzene
PubChem CID21336207
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1,3,5-trimethyl-2-(methylperoxymethyl)benzene
SMILESCOOCc1c(C)cc(C)cc1C
InChIInChI=1S/C11H16O2/c1-8-5-9(2)11(7-13-12-4)10(3)6-8/h5-6H,7H2,1-4H3
InChIKeyKNFDPQQZBNDION-UHFFFAOYSA-N
XLogP2.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
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 1,3,5-trimethyl-2-(methylperoxymethyl)benzene?
The IUPAC name of 1,3,5-trimethyl-2-(methylperoxymethyl)benzene (CID 21336207) is 1,3,5-trimethyl-2-(methylperoxymethyl)benzene.
What is the SMILES notation for 1,3,5-trimethyl-2-(methylperoxymethyl)benzene?
The canonical SMILES for 1,3,5-trimethyl-2-(methylperoxymethyl)benzene is COOCc1c(C)cc(C)cc1C.
What is the InChIKey of 1,3,5-trimethyl-2-(methylperoxymethyl)benzene?
The InChIKey is KNFDPQQZBNDION-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8-5-9(2)11(7-13-12-4)10(3)6-8/h5-6H,7H2,1-4H3.
What are the key properties of 1,3,5-trimethyl-2-(methylperoxymethyl)benzene?
1,3,5-trimethyl-2-(methylperoxymethyl)benzene has a molecular weight of 180.25 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-2-(methylperoxymethyl)benzene is sourced from PubChem (CID 21336207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).