[2,5-dimethyl-2-(3-phenylbenzoyl)peroxycyclohexyl] 3-phenylbenzenecarboperoxoate

C34H32O6 — CID 173267930

IUPAC[2,5-dimethyl-2-(3-phenylbenzoyl)peroxycyclohexyl] 3-phenylbenzenecarboperoxoate
SMILESCC1CCC(C)(OOC(=O)c2cccc(-c3ccccc3)c2)C(OOC(=O)c2cccc(-c3ccccc3)c2)C1
InChIInChI=1S/C34H32O6/c1-24-19-20-34(2,40-39-33(36)30-18-10-16-28(23-30)26-13-7-4-8-14-26)31(21-24)37-38-32(35)29-17-9-15-27(22-29)25-11-5-3-6-12-25/h3-18,22-24,31H,19-21H2,1-2H3
InChIKeyRSFGBHWHRVIKMG-UHFFFAOYSA-N
MW536.62 g/mol
LogP7.84
Rot. Bonds8

About [2,5-dimethyl-2-(3-phenylbenzoyl)peroxycyclohexyl] 3-phenylbenzenecarboperoxoate

[2,5-dimethyl-2-(3-phenylbenzoyl)peroxycyclohexyl] 3-phenylbenzenecarboperoxoate (PubChem CID 173267930) has the molecular formula C34H32O6 and a molecular weight of 536.62 g/mol. Its IUPAC name is [2,5-dimethyl-2-(3-phenylbenzoyl)peroxycyclohexyl] 3-phenylbenzenecarboperoxoate.

Molecular Properties

Compound Name[2,5-dimethyl-2-(3-phenylbenzoyl)peroxycyclohexyl] 3-phenylbenzenecarboperoxoate
PubChem CID173267930
Molecular FormulaC34H32O6
Molecular Weight536.62 g/mol
Exact Mass536.22
IUPAC Name[2,5-dimethyl-2-(3-phenylbenzoyl)peroxycyclohexyl] 3-phenylbenzenecarboperoxoate
SMILESCC1CCC(C)(OOC(=O)c2cccc(-c3ccccc3)c2)C(OOC(=O)c2cccc(-c3ccccc3)c2)C1
InChIInChI=1S/C34H32O6/c1-24-19-20-34(2,40-39-33(36)30-18-10-16-28(23-30)26-13-7-4-8-14-26)31(21-24)37-38-32(35)29-17-9-15-27(22-29)25-11-5-3-6-12-25/h3-18,22-24,31H,19-21H2,1-2H3
InChIKeyRSFGBHWHRVIKMG-UHFFFAOYSA-N
XLogP7.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-(4-tert-butylbenzoyl)peroxy-2,5-dimethylcyclohexyl] 4-tert-butylbenzenecarboperoxoate
CID 173265570
cyclohexyl 3-phenylbenzenecarboperoxoate
CID 173265257
(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate
CID 91997093
[2-methyl-2-[1-methyl-2-(3-methylbenzoyl)peroxy-4-propan-2-ylcyclohexyl]oxycarbonyloxy-5-propan-2-ylcyclohexyl] 3-methylbenzenecarboperoxoate
CID 139901037
(2,5-dimethylcyclohexyl) benzenecarboperoxoate
CID 173267202
(3,5-dimethylcyclohexyl) benzenecarboperoxoate
CID 173269779
tert-butyl azulene-5-carboxylate
CID 67371592
prop-2-enyl 3-phenylbenzoate
CID 22594829
oxan-2-ylmethyl 3-phenylbenzoate
CID 23625075
(4-methoxypiperidin-1-yl)-(3-phenylphenyl)methanone
CID 110725293
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
cyclohexyl benzenecarboperoxoate
CID 154097275

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-2-(3-phenylbenzoyl)peroxycyclohexyl] 3-phenylbenzenecarboperoxoate?
The IUPAC name of [2,5-dimethyl-2-(3-phenylbenzoyl)peroxycyclohexyl] 3-phenylbenzenecarboperoxoate (CID 173267930) is [2,5-dimethyl-2-(3-phenylbenzoyl)peroxycyclohexyl] 3-phenylbenzenecarboperoxoate.
What is the SMILES notation for [2,5-dimethyl-2-(3-phenylbenzoyl)peroxycyclohexyl] 3-phenylbenzenecarboperoxoate?
The canonical SMILES for [2,5-dimethyl-2-(3-phenylbenzoyl)peroxycyclohexyl] 3-phenylbenzenecarboperoxoate is CC1CCC(C)(OOC(=O)c2cccc(-c3ccccc3)c2)C(OOC(=O)c2cccc(-c3ccccc3)c2)C1.
What is the InChIKey of [2,5-dimethyl-2-(3-phenylbenzoyl)peroxycyclohexyl] 3-phenylbenzenecarboperoxoate?
The InChIKey is RSFGBHWHRVIKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32O6/c1-24-19-20-34(2,40-39-33(36)30-18-10-16-28(23-30)26-13-7-4-8-14-26)31(21-24)37-38-32(35)29-17-9-15-27(22-29)25-11-5-3-6-12-25/h3-18,22-24,31H,19-21H2,1-2H3.
What are the key properties of [2,5-dimethyl-2-(3-phenylbenzoyl)peroxycyclohexyl] 3-phenylbenzenecarboperoxoate?
[2,5-dimethyl-2-(3-phenylbenzoyl)peroxycyclohexyl] 3-phenylbenzenecarboperoxoate has a molecular weight of 536.62 g/mol, XLogP of 7.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-2-(3-phenylbenzoyl)peroxycyclohexyl] 3-phenylbenzenecarboperoxoate is sourced from PubChem (CID 173267930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).