1-[1-(4-ethylbenzoyl)peroxyethoxycarbonyloxy]ethyl 4-ethylbenzenecarboperoxoate

C23H26O9 — CID 139901182

IUPAC1-[1-(4-ethylbenzoyl)peroxyethoxycarbonyloxy]ethyl 4-ethylbenzenecarboperoxoate
SMILESCCc1ccc(C(=O)OOC(C)OC(=O)OC(C)OOC(=O)c2ccc(CC)cc2)cc1
InChIInChI=1S/C23H26O9/c1-5-17-7-11-19(12-8-17)21(24)31-29-15(3)27-23(26)28-16(4)30-32-22(25)20-13-9-18(6-2)10-14-20/h7-16H,5-6H2,1-4H3
InChIKeyKEPSDZUCQHGXKV-UHFFFAOYSA-N
MW446.45 g/mol
LogP4.53
Rot. Bonds10

About 1-[1-(4-ethylbenzoyl)peroxyethoxycarbonyloxy]ethyl 4-ethylbenzenecarboperoxoate

1-[1-(4-ethylbenzoyl)peroxyethoxycarbonyloxy]ethyl 4-ethylbenzenecarboperoxoate (PubChem CID 139901182) has the molecular formula C23H26O9 and a molecular weight of 446.45 g/mol. Its IUPAC name is 1-[1-(4-ethylbenzoyl)peroxyethoxycarbonyloxy]ethyl 4-ethylbenzenecarboperoxoate.

Molecular Properties

Compound Name1-[1-(4-ethylbenzoyl)peroxyethoxycarbonyloxy]ethyl 4-ethylbenzenecarboperoxoate
PubChem CID139901182
Molecular FormulaC23H26O9
Molecular Weight446.45 g/mol
Exact Mass446.16
IUPAC Name1-[1-(4-ethylbenzoyl)peroxyethoxycarbonyloxy]ethyl 4-ethylbenzenecarboperoxoate
SMILESCCc1ccc(C(=O)OOC(C)OC(=O)OC(C)OOC(=O)c2ccc(CC)cc2)cc1
InChIInChI=1S/C23H26O9/c1-5-17-7-11-19(12-8-17)21(24)31-29-15(3)27-23(26)28-16(4)30-32-22(25)20-13-9-18(6-2)10-14-20/h7-16H,5-6H2,1-4H3
InChIKeyKEPSDZUCQHGXKV-UHFFFAOYSA-N
XLogP4.53
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-ethylbenzenecarboperoxoate
CID 173268012
1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate
CID 139901176
propan-2-yl 4-ethylbenzoate
CID 583760
[1-(4-ethylbenzoyl)peroxy-2,2-dimethylpropyl] 4-ethylbenzenecarboperoxoate
CID 173266680
1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate
CID 173266370
1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-ethylbenzenecarboperoxoate
CID 173268003
1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
CID 173267169
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-ethylbenzoate
CID 46810309
4-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239598
[2-methyl-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate
CID 173265903
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752998
1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate
CID 139901080

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethylbenzoyl)peroxyethoxycarbonyloxy]ethyl 4-ethylbenzenecarboperoxoate?
The IUPAC name of 1-[1-(4-ethylbenzoyl)peroxyethoxycarbonyloxy]ethyl 4-ethylbenzenecarboperoxoate (CID 139901182) is 1-[1-(4-ethylbenzoyl)peroxyethoxycarbonyloxy]ethyl 4-ethylbenzenecarboperoxoate.
What is the SMILES notation for 1-[1-(4-ethylbenzoyl)peroxyethoxycarbonyloxy]ethyl 4-ethylbenzenecarboperoxoate?
The canonical SMILES for 1-[1-(4-ethylbenzoyl)peroxyethoxycarbonyloxy]ethyl 4-ethylbenzenecarboperoxoate is CCc1ccc(C(=O)OOC(C)OC(=O)OC(C)OOC(=O)c2ccc(CC)cc2)cc1.
What is the InChIKey of 1-[1-(4-ethylbenzoyl)peroxyethoxycarbonyloxy]ethyl 4-ethylbenzenecarboperoxoate?
The InChIKey is KEPSDZUCQHGXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O9/c1-5-17-7-11-19(12-8-17)21(24)31-29-15(3)27-23(26)28-16(4)30-32-22(25)20-13-9-18(6-2)10-14-20/h7-16H,5-6H2,1-4H3.
What are the key properties of 1-[1-(4-ethylbenzoyl)peroxyethoxycarbonyloxy]ethyl 4-ethylbenzenecarboperoxoate?
1-[1-(4-ethylbenzoyl)peroxyethoxycarbonyloxy]ethyl 4-ethylbenzenecarboperoxoate has a molecular weight of 446.45 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethylbenzoyl)peroxyethoxycarbonyloxy]ethyl 4-ethylbenzenecarboperoxoate is sourced from PubChem (CID 139901182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).