1-(methylperoxymethyl)-3-propan-2-ylbenzene

C11H16O2 — CID 21360564

IUPAC1-(methylperoxymethyl)-3-propan-2-ylbenzene
SMILESCOOCc1cccc(C(C)C)c1
InChIInChI=1S/C11H16O2/c1-9(2)11-6-4-5-10(7-11)8-13-12-3/h4-7,9H,8H2,1-3H3
InChIKeyXCZWSWKOFVTWHG-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.89
Rot. Bonds4

About 1-(methylperoxymethyl)-3-propan-2-ylbenzene

1-(methylperoxymethyl)-3-propan-2-ylbenzene (PubChem CID 21360564) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(methylperoxymethyl)-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(methylperoxymethyl)-3-propan-2-ylbenzene
PubChem CID21360564
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-(methylperoxymethyl)-3-propan-2-ylbenzene
SMILESCOOCc1cccc(C(C)C)c1
InChIInChI=1S/C11H16O2/c1-9(2)11-6-4-5-10(7-11)8-13-12-3/h4-7,9H,8H2,1-3H3
InChIKeyXCZWSWKOFVTWHG-UHFFFAOYSA-N
XLogP2.89
TPSA18.46 Ų
H-Bond Donors
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 ≤ 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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Related Compounds

1-(hydroperoxymethyl)-3-propan-2-ylbenzene
CID 86217956
(3-propan-2-ylphenyl)methanamine
CID 21085835
1-(2-methoxyethyl)-4-[(3-propan-2-ylphenyl)methoxy]benzene
CID 168937708
1-(1-methoxyethyl)-3-(methoxymethyl)benzene
CID 19879643
1-(1-bromoethyl)-3-(methoxymethyl)benzene
CID 174626315
1-(2,2-difluoroethyl)-3-propan-2-ylbenzene
CID 177118676
1-(methylsulfanylmethyl)-3-propan-2-ylbenzene
CID 91388847
1-(3-propan-2-ylphenyl)propan-2-ol
CID 21243708
[3-(methylperoxymethyl)phenyl]boronic acid
CID 88958217
cumene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(4-propan-2-ylphenyl)methanol
CID 157414153
1,3-di(propan-2-yl)benzene;1-ethyl-3-methoxybenzene
CID 178169906
4-[(3-propan-2-ylphenyl)methyl]aniline
CID 123873947

Frequently Asked Questions

What is the IUPAC name of 1-(methylperoxymethyl)-3-propan-2-ylbenzene?
The IUPAC name of 1-(methylperoxymethyl)-3-propan-2-ylbenzene (CID 21360564) is 1-(methylperoxymethyl)-3-propan-2-ylbenzene.
What is the SMILES notation for 1-(methylperoxymethyl)-3-propan-2-ylbenzene?
The canonical SMILES for 1-(methylperoxymethyl)-3-propan-2-ylbenzene is COOCc1cccc(C(C)C)c1.
What is the InChIKey of 1-(methylperoxymethyl)-3-propan-2-ylbenzene?
The InChIKey is XCZWSWKOFVTWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-9(2)11-6-4-5-10(7-11)8-13-12-3/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-(methylperoxymethyl)-3-propan-2-ylbenzene?
1-(methylperoxymethyl)-3-propan-2-ylbenzene has a molecular weight of 180.25 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylperoxymethyl)-3-propan-2-ylbenzene is sourced from PubChem (CID 21360564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).