butan-2-ylperoxymethylbenzene

C11H16O2 — CID 151429391

IUPACbutan-2-ylperoxymethylbenzene
SMILESCCC(C)OOCc1ccccc1
InChIInChI=1S/C11H16O2/c1-3-10(2)13-12-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyPCEZNJHRTRGNMK-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.93
Rot. Bonds5

About butan-2-ylperoxymethylbenzene

butan-2-ylperoxymethylbenzene (PubChem CID 151429391) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is butan-2-ylperoxymethylbenzene.

Molecular Properties

Compound Namebutan-2-ylperoxymethylbenzene
PubChem CID151429391
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namebutan-2-ylperoxymethylbenzene
SMILESCCC(C)OOCc1ccccc1
InChIInChI=1S/C11H16O2/c1-3-10(2)13-12-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyPCEZNJHRTRGNMK-UHFFFAOYSA-N
XLogP2.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.93
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

butan-2-yloxymethylbenzene;ethane
CID 161043537
1-benzylperoxyhexylperoxymethylbenzene
CID 141091564
(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
CID 10799076
butan-2-yl 2-phenylmethoxybenzoate
CID 82186245
[(3S)-3-iodopentan-2-yl]oxymethylbenzene
CID 161266515
1-(2-phenylmethoxyethoxy)ethanol
CID 121292346
(2-ethyl-3-methylbutoxy)methylbenzene
CID 90754542
1-phenylmethoxy-2-(phenylmethoxymethyl)pentan-3-ol
CID 11688242
benzyl 3,4-dimethylhexanoate
CID 123356915
(2S)-1-phenyl-N-phenylmethoxybutan-2-amine
CID 124575121
3-methyl-2-phenylmethoxypentan-1-ol
CID 123785184
(213C)ethoxymethylbenzene
CID 87947851

Frequently Asked Questions

What is the IUPAC name of butan-2-ylperoxymethylbenzene?
The IUPAC name of butan-2-ylperoxymethylbenzene (CID 151429391) is butan-2-ylperoxymethylbenzene.
What is the SMILES notation for butan-2-ylperoxymethylbenzene?
The canonical SMILES for butan-2-ylperoxymethylbenzene is CCC(C)OOCc1ccccc1.
What is the InChIKey of butan-2-ylperoxymethylbenzene?
The InChIKey is PCEZNJHRTRGNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-10(2)13-12-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of butan-2-ylperoxymethylbenzene?
butan-2-ylperoxymethylbenzene has a molecular weight of 180.25 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylperoxymethylbenzene is sourced from PubChem (CID 151429391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).