[1-(4-propan-2-ylbenzoyl)peroxy-3-propoxypropyl] 4-propan-2-ylbenzenecarboperoxoate

C26H34O7 — CID 173266310

IUPAC[1-(4-propan-2-ylbenzoyl)peroxy-3-propoxypropyl] 4-propan-2-ylbenzenecarboperoxoate
SMILESCCCOCCC(OOC(=O)c1ccc(C(C)C)cc1)OOC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C26H34O7/c1-6-16-29-17-15-24(30-32-25(27)22-11-7-20(8-12-22)18(2)3)31-33-26(28)23-13-9-21(10-14-23)19(4)5/h7-14,18-19,24H,6,15-17H2,1-5H3
InChIKeyVWPGOSFTRPTAHP-UHFFFAOYSA-N
MW458.55 g/mol
LogP5.95
Rot. Bonds13

About [1-(4-propan-2-ylbenzoyl)peroxy-3-propoxypropyl] 4-propan-2-ylbenzenecarboperoxoate

[1-(4-propan-2-ylbenzoyl)peroxy-3-propoxypropyl] 4-propan-2-ylbenzenecarboperoxoate (PubChem CID 173266310) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is [1-(4-propan-2-ylbenzoyl)peroxy-3-propoxypropyl] 4-propan-2-ylbenzenecarboperoxoate.

Molecular Properties

Compound Name[1-(4-propan-2-ylbenzoyl)peroxy-3-propoxypropyl] 4-propan-2-ylbenzenecarboperoxoate
PubChem CID173266310
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Name[1-(4-propan-2-ylbenzoyl)peroxy-3-propoxypropyl] 4-propan-2-ylbenzenecarboperoxoate
SMILESCCCOCCC(OOC(=O)c1ccc(C(C)C)cc1)OOC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C26H34O7/c1-6-16-29-17-15-24(30-32-25(27)22-11-7-20(8-12-22)18(2)3)31-33-26(28)23-13-9-21(10-14-23)19(4)5/h7-14,18-19,24H,6,15-17H2,1-5H3
InChIKeyVWPGOSFTRPTAHP-UHFFFAOYSA-N
XLogP5.95
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

[3-propoxy-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate
CID 173267585
[1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate
CID 173266296
[2-(2-ethoxyethoxy)-1-(4-propan-2-ylbenzoyl)peroxyethyl] 4-propan-2-ylbenzenecarboperoxoate
CID 173265206
[1-[4-[ethenyl(dimethyl)silyl]benzoyl]peroxy-3-(3-propoxypropoxy)propyl] 4-[ethenyl(dimethyl)silyl]benzenecarboperoxoate
CID 173265787
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
octadecyl 4-propan-2-ylbenzenecarboperoxoate
CID 173266400
1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate
CID 173266370
pentan-2-yl 4-propan-2-ylbenzoate
CID 121443905
1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate
CID 173266577
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
3-methoxybutyl 4-propan-2-ylbenzenecarboperoxoate
CID 173266525
1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
CID 173267169

Frequently Asked Questions

What is the IUPAC name of [1-(4-propan-2-ylbenzoyl)peroxy-3-propoxypropyl] 4-propan-2-ylbenzenecarboperoxoate?
The IUPAC name of [1-(4-propan-2-ylbenzoyl)peroxy-3-propoxypropyl] 4-propan-2-ylbenzenecarboperoxoate (CID 173266310) is [1-(4-propan-2-ylbenzoyl)peroxy-3-propoxypropyl] 4-propan-2-ylbenzenecarboperoxoate.
What is the SMILES notation for [1-(4-propan-2-ylbenzoyl)peroxy-3-propoxypropyl] 4-propan-2-ylbenzenecarboperoxoate?
The canonical SMILES for [1-(4-propan-2-ylbenzoyl)peroxy-3-propoxypropyl] 4-propan-2-ylbenzenecarboperoxoate is CCCOCCC(OOC(=O)c1ccc(C(C)C)cc1)OOC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of [1-(4-propan-2-ylbenzoyl)peroxy-3-propoxypropyl] 4-propan-2-ylbenzenecarboperoxoate?
The InChIKey is VWPGOSFTRPTAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O7/c1-6-16-29-17-15-24(30-32-25(27)22-11-7-20(8-12-22)18(2)3)31-33-26(28)23-13-9-21(10-14-23)19(4)5/h7-14,18-19,24H,6,15-17H2,1-5H3.
What are the key properties of [1-(4-propan-2-ylbenzoyl)peroxy-3-propoxypropyl] 4-propan-2-ylbenzenecarboperoxoate?
[1-(4-propan-2-ylbenzoyl)peroxy-3-propoxypropyl] 4-propan-2-ylbenzenecarboperoxoate has a molecular weight of 458.55 g/mol, XLogP of 5.95, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-propan-2-ylbenzoyl)peroxy-3-propoxypropyl] 4-propan-2-ylbenzenecarboperoxoate is sourced from PubChem (CID 173266310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).