4-benzyl-4-tert-butylperoxy-2-chlorocyclohexa-2,5-dien-1-one

C17H19ClO3 — CID 15266129

IUPAC4-benzyl-4-tert-butylperoxy-2-chlorocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)OOC1(Cc2ccccc2)C=CC(=O)C(Cl)=C1
InChIInChI=1S/C17H19ClO3/c1-16(2,3)20-21-17(10-9-15(19)14(18)12-17)11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3
InChIKeyVMTDLVJDBCATKO-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.98
Rot. Bonds4

About 4-benzyl-4-tert-butylperoxy-2-chlorocyclohexa-2,5-dien-1-one

4-benzyl-4-tert-butylperoxy-2-chlorocyclohexa-2,5-dien-1-one (PubChem CID 15266129) has the molecular formula C17H19ClO3 and a molecular weight of 306.79 g/mol. Its IUPAC name is 4-benzyl-4-tert-butylperoxy-2-chlorocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-benzyl-4-tert-butylperoxy-2-chlorocyclohexa-2,5-dien-1-one
PubChem CID15266129
Molecular FormulaC17H19ClO3
Molecular Weight306.79 g/mol
Exact Mass306.10
IUPAC Name4-benzyl-4-tert-butylperoxy-2-chlorocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)OOC1(Cc2ccccc2)C=CC(=O)C(Cl)=C1
InChIInChI=1S/C17H19ClO3/c1-16(2,3)20-21-17(10-9-15(19)14(18)12-17)11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3
InChIKeyVMTDLVJDBCATKO-UHFFFAOYSA-N
XLogP3.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-3-tert-butylperoxychromene-2,4-dione
CID 154712950
2-tert-butylperoxy-2-methylpropane;propylbenzene
CID 161368521
3,3-bis(tert-butylperoxy)butylbenzene
CID 139605327
(1-benzylcyclohexa-2,5-dien-1-yl) hydrogen carbonate
CID 69345985
tert-butyl N-[2-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate
CID 71507360
tert-butyl 3-phenylpropyl carbonate
CID 24789021
5-benzyl-5-methoxy-1H-pyrrol-2-one
CID 131843638
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
tert-butyl N-[[(1S,2R)-1-benzyl-2-(2-chloro-4-pyridinyl)cyclopropyl]methyl]carbamate
CID 162414764
3-tert-butylperoxy-3-[(4-methylphenyl)methyl]chromene-2,4-dione
CID 154712444
3,8-dibenzyl-3,8-ditert-butyltricyclo[5.1.0.02,4]octa-1(7),2(4),5-triene
CID 19801249
(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-5-phenylpent-2-enoic acid
CID 101391400

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-4-tert-butylperoxy-2-chlorocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-benzyl-4-tert-butylperoxy-2-chlorocyclohexa-2,5-dien-1-one (CID 15266129) is 4-benzyl-4-tert-butylperoxy-2-chlorocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-benzyl-4-tert-butylperoxy-2-chlorocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-benzyl-4-tert-butylperoxy-2-chlorocyclohexa-2,5-dien-1-one is CC(C)(C)OOC1(Cc2ccccc2)C=CC(=O)C(Cl)=C1.
What is the InChIKey of 4-benzyl-4-tert-butylperoxy-2-chlorocyclohexa-2,5-dien-1-one?
The InChIKey is VMTDLVJDBCATKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO3/c1-16(2,3)20-21-17(10-9-15(19)14(18)12-17)11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3.
What are the key properties of 4-benzyl-4-tert-butylperoxy-2-chlorocyclohexa-2,5-dien-1-one?
4-benzyl-4-tert-butylperoxy-2-chlorocyclohexa-2,5-dien-1-one has a molecular weight of 306.79 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-4-tert-butylperoxy-2-chlorocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 15266129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).