4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one

C11H16O3 — CID 14172320

IUPAC4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)OOC1(C)C=CC(=O)C=C1
InChIInChI=1S/C11H16O3/c1-10(2,3)13-14-11(4)7-5-9(12)6-8-11/h5-8H,1-4H3
InChIKeyPZTUGPLBFDQACO-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.19
Rot. Bonds2

About 4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one

4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one (PubChem CID 14172320) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one
PubChem CID14172320
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)OOC1(C)C=CC(=O)C=C1
InChIInChI=1S/C11H16O3/c1-10(2,3)13-14-11(4)7-5-9(12)6-8-11/h5-8H,1-4H3
InChIKeyPZTUGPLBFDQACO-UHFFFAOYSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one (CID 14172320) is 4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one is CC(C)(C)OOC1(C)C=CC(=O)C=C1.
What is the InChIKey of 4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one?
The InChIKey is PZTUGPLBFDQACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-10(2,3)13-14-11(4)7-5-9(12)6-8-11/h5-8H,1-4H3.
What are the key properties of 4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one?
4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one has a molecular weight of 196.25 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 14172320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).