[4-[4-(2,4-dimethylbenzoyl)peroxycyclohexyl]oxycarbonyloxycyclohexyl] 2,4-dimethylbenzenecarboperoxoate

C31H38O9 — CID 139901186

IUPAC[4-[4-(2,4-dimethylbenzoyl)peroxycyclohexyl]oxycarbonyloxycyclohexyl] 2,4-dimethylbenzenecarboperoxoate
SMILESCc1ccc(C(=O)OOC2CCC(OC(=O)OC3CCC(OOC(=O)c4ccc(C)cc4C)CC3)CC2)c(C)c1
InChIInChI=1S/C31H38O9/c1-19-5-15-27(21(3)17-19)29(32)39-37-25-11-7-23(8-12-25)35-31(34)36-24-9-13-26(14-10-24)38-40-30(33)28-16-6-20(2)18-22(28)4/h5-6,15-18,23-26H,7-14H2,1-4H3
InChIKeyNXOAMAAPCYOAMC-UHFFFAOYSA-N
MW554.64 g/mol
LogP6.57
Rot. Bonds8

About [4-[4-(2,4-dimethylbenzoyl)peroxycyclohexyl]oxycarbonyloxycyclohexyl] 2,4-dimethylbenzenecarboperoxoate

[4-[4-(2,4-dimethylbenzoyl)peroxycyclohexyl]oxycarbonyloxycyclohexyl] 2,4-dimethylbenzenecarboperoxoate (PubChem CID 139901186) has the molecular formula C31H38O9 and a molecular weight of 554.64 g/mol. Its IUPAC name is [4-[4-(2,4-dimethylbenzoyl)peroxycyclohexyl]oxycarbonyloxycyclohexyl] 2,4-dimethylbenzenecarboperoxoate.

Molecular Properties

Compound Name[4-[4-(2,4-dimethylbenzoyl)peroxycyclohexyl]oxycarbonyloxycyclohexyl] 2,4-dimethylbenzenecarboperoxoate
PubChem CID139901186
Molecular FormulaC31H38O9
Molecular Weight554.64 g/mol
Exact Mass554.25
IUPAC Name[4-[4-(2,4-dimethylbenzoyl)peroxycyclohexyl]oxycarbonyloxycyclohexyl] 2,4-dimethylbenzenecarboperoxoate
SMILESCc1ccc(C(=O)OOC2CCC(OC(=O)OC3CCC(OOC(=O)c4ccc(C)cc4C)CC3)CC2)c(C)c1
InChIInChI=1S/C31H38O9/c1-19-5-15-27(21(3)17-19)29(32)39-37-25-11-7-23(8-12-25)35-31(34)36-24-9-13-26(14-10-24)38-40-30(33)28-16-6-20(2)18-22(28)4/h5-6,15-18,23-26H,7-14H2,1-4H3
InChIKeyNXOAMAAPCYOAMC-UHFFFAOYSA-N
XLogP6.57
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[4-(2,4-dimethylbenzoyl)peroxycyclohexyl]oxycarbonyloxycyclohexyl] 2,4-dimethylbenzenecarboperoxoate?
The IUPAC name of [4-[4-(2,4-dimethylbenzoyl)peroxycyclohexyl]oxycarbonyloxycyclohexyl] 2,4-dimethylbenzenecarboperoxoate (CID 139901186) is [4-[4-(2,4-dimethylbenzoyl)peroxycyclohexyl]oxycarbonyloxycyclohexyl] 2,4-dimethylbenzenecarboperoxoate.
What is the SMILES notation for [4-[4-(2,4-dimethylbenzoyl)peroxycyclohexyl]oxycarbonyloxycyclohexyl] 2,4-dimethylbenzenecarboperoxoate?
The canonical SMILES for [4-[4-(2,4-dimethylbenzoyl)peroxycyclohexyl]oxycarbonyloxycyclohexyl] 2,4-dimethylbenzenecarboperoxoate is Cc1ccc(C(=O)OOC2CCC(OC(=O)OC3CCC(OOC(=O)c4ccc(C)cc4C)CC3)CC2)c(C)c1.
What is the InChIKey of [4-[4-(2,4-dimethylbenzoyl)peroxycyclohexyl]oxycarbonyloxycyclohexyl] 2,4-dimethylbenzenecarboperoxoate?
The InChIKey is NXOAMAAPCYOAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O9/c1-19-5-15-27(21(3)17-19)29(32)39-37-25-11-7-23(8-12-25)35-31(34)36-24-9-13-26(14-10-24)38-40-30(33)28-16-6-20(2)18-22(28)4/h5-6,15-18,23-26H,7-14H2,1-4H3.
What are the key properties of [4-[4-(2,4-dimethylbenzoyl)peroxycyclohexyl]oxycarbonyloxycyclohexyl] 2,4-dimethylbenzenecarboperoxoate?
[4-[4-(2,4-dimethylbenzoyl)peroxycyclohexyl]oxycarbonyloxycyclohexyl] 2,4-dimethylbenzenecarboperoxoate has a molecular weight of 554.64 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,4-dimethylbenzoyl)peroxycyclohexyl]oxycarbonyloxycyclohexyl] 2,4-dimethylbenzenecarboperoxoate is sourced from PubChem (CID 139901186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).