cyclohexyl 4-tert-butylbenzenecarboperoxoate

C17H24O3 — CID 173267759

IUPACcyclohexyl 4-tert-butylbenzenecarboperoxoate
SMILESCC(C)(C)c1ccc(C(=O)OOC2CCCCC2)cc1
InChIInChI=1S/C17H24O3/c1-17(2,3)14-11-9-13(10-12-14)16(18)20-19-15-7-5-4-6-8-15/h9-12,15H,4-8H2,1-3H3
InChIKeySHSLHIITFWWSPA-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.41
Rot. Bonds3

About cyclohexyl 4-tert-butylbenzenecarboperoxoate

cyclohexyl 4-tert-butylbenzenecarboperoxoate (PubChem CID 173267759) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is cyclohexyl 4-tert-butylbenzenecarboperoxoate.

Molecular Properties

Compound Namecyclohexyl 4-tert-butylbenzenecarboperoxoate
PubChem CID173267759
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Namecyclohexyl 4-tert-butylbenzenecarboperoxoate
SMILESCC(C)(C)c1ccc(C(=O)OOC2CCCCC2)cc1
InChIInChI=1S/C17H24O3/c1-17(2,3)14-11-9-13(10-12-14)16(18)20-19-15-7-5-4-6-8-15/h9-12,15H,4-8H2,1-3H3
InChIKeySHSLHIITFWWSPA-UHFFFAOYSA-N
XLogP4.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.41
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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Related Compounds

(4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
CID 173266059
[2-(4-tert-butylbenzoyl)peroxycyclohexyl] 4-tert-butylbenzenecarboperoxoate
CID 173266514
cyclohexyl benzenecarboperoxoate
CID 154097275
cyclopentyl 4-ethylbenzenecarboperoxoate
CID 173266151
cyclopentyl 4-propan-2-yloxybenzenecarboperoxoate
CID 173265927
(3,3,5-trimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
CID 173265224
cyclopentyl 3,4-dimethylbenzenecarboperoxoate
CID 173266122
(2,5-dimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
CID 173265879
(4-tert-butylcyclohexyl) 4-methoxybenzenecarboperoxoate
CID 173265506
cyclopentyl 3,5-dimethoxybenzenecarboperoxoate
CID 173267647
1-tert-butyl-4-cyclohexyloxybenzene
CID 10466491
(4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate
CID 173265590

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-tert-butylbenzenecarboperoxoate?
The IUPAC name of cyclohexyl 4-tert-butylbenzenecarboperoxoate (CID 173267759) is cyclohexyl 4-tert-butylbenzenecarboperoxoate.
What is the SMILES notation for cyclohexyl 4-tert-butylbenzenecarboperoxoate?
The canonical SMILES for cyclohexyl 4-tert-butylbenzenecarboperoxoate is CC(C)(C)c1ccc(C(=O)OOC2CCCCC2)cc1.
What is the InChIKey of cyclohexyl 4-tert-butylbenzenecarboperoxoate?
The InChIKey is SHSLHIITFWWSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-17(2,3)14-11-9-13(10-12-14)16(18)20-19-15-7-5-4-6-8-15/h9-12,15H,4-8H2,1-3H3.
What are the key properties of cyclohexyl 4-tert-butylbenzenecarboperoxoate?
cyclohexyl 4-tert-butylbenzenecarboperoxoate has a molecular weight of 276.38 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-tert-butylbenzenecarboperoxoate is sourced from PubChem (CID 173267759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).