[1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate

C32H46O7 — CID 173266296

IUPAC[1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate
SMILESCCCCCCc1ccc(C(=O)OOC(CCOCCC)OOC(=O)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C32H46O7/c1-4-7-9-11-13-26-15-19-28(20-16-26)31(33)38-36-30(23-25-35-24-6-3)37-39-32(34)29-21-17-27(18-22-29)14-12-10-8-5-2/h15-22,30H,4-14,23-25H2,1-3H3
InChIKeyHFBSEMCNAVANEA-UHFFFAOYSA-N
MW542.71 g/mol
LogP7.95
Rot. Bonds21

About [1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate

[1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate (PubChem CID 173266296) has the molecular formula C32H46O7 and a molecular weight of 542.71 g/mol. Its IUPAC name is [1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate.

Molecular Properties

Compound Name[1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate
PubChem CID173266296
Molecular FormulaC32H46O7
Molecular Weight542.71 g/mol
Exact Mass542.32
IUPAC Name[1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate
SMILESCCCCCCc1ccc(C(=O)OOC(CCOCCC)OOC(=O)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C32H46O7/c1-4-7-9-11-13-26-15-19-28(20-16-26)31(33)38-36-30(23-25-35-24-6-3)37-39-32(34)29-21-17-27(18-22-29)14-12-10-8-5-2/h15-22,30H,4-14,23-25H2,1-3H3
InChIKeyHFBSEMCNAVANEA-UHFFFAOYSA-N
XLogP7.95
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.71
LogP ≤ 57.95
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-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate
CID 173265747
1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate
CID 139901080
1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
CID 173267169
[1-(4-propan-2-ylbenzoyl)peroxy-3-propoxypropyl] 4-propan-2-ylbenzenecarboperoxoate
CID 173266310
1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate
CID 173266370
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
[1-[4-[ethenyl(dimethyl)silyl]benzoyl]peroxy-3-(3-propoxypropoxy)propyl] 4-[ethenyl(dimethyl)silyl]benzenecarboperoxoate
CID 173265787
1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate
CID 139901176
2-octoxyethyl 4-butylbenzoate
CID 140608616
2-hexoxyethyl 4-butylbenzoate
CID 140608518
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442

Frequently Asked Questions

What is the IUPAC name of [1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate?
The IUPAC name of [1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate (CID 173266296) is [1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate.
What is the SMILES notation for [1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate?
The canonical SMILES for [1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate is CCCCCCc1ccc(C(=O)OOC(CCOCCC)OOC(=O)c2ccc(CCCCCC)cc2)cc1.
What is the InChIKey of [1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate?
The InChIKey is HFBSEMCNAVANEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O7/c1-4-7-9-11-13-26-15-19-28(20-16-26)31(33)38-36-30(23-25-35-24-6-3)37-39-32(34)29-21-17-27(18-22-29)14-12-10-8-5-2/h15-22,30H,4-14,23-25H2,1-3H3.
What are the key properties of [1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate?
[1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate has a molecular weight of 542.71 g/mol, XLogP of 7.95, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-hexylbenzoyl)peroxy-3-propoxypropyl] 4-hexylbenzenecarboperoxoate is sourced from PubChem (CID 173266296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).