[4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C38H46O10 — CID 20586860

IUPAC[4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CCOOCCCCCCOc1ccc(COOc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C38H46O10/c1-3-25-44-45-29-12-8-7-10-26-41-33-17-13-31(14-18-33)30-46-48-36-23-21-35(22-24-36)47-38(40)32-15-19-34(20-16-32)42-27-9-5-6-11-28-43-37(39)4-2/h3-4,13-24H,1-2,5-12,25-30H2
InChIKeyUQLINPVVTIRXIT-UHFFFAOYSA-N
MW662.78 g/mol
LogP8.16
Rot. Bonds26

About [4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 20586860) has the molecular formula C38H46O10 and a molecular weight of 662.78 g/mol. Its IUPAC name is [4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID20586860
Molecular FormulaC38H46O10
Molecular Weight662.78 g/mol
Exact Mass662.31
IUPAC Name[4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CCOOCCCCCCOc1ccc(COOc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C38H46O10/c1-3-25-44-45-29-12-8-7-10-26-41-33-17-13-31(14-18-33)30-46-48-36-23-21-35(22-24-36)47-38(40)32-15-19-34(20-16-32)42-27-9-5-6-11-28-43-37(39)4-2/h3-4,13-24H,1-2,5-12,25-30H2
InChIKeyUQLINPVVTIRXIT-UHFFFAOYSA-N
XLogP8.16
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.78
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate with MolForge

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Related Compounds

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-hexoxybenzoate
CID 59386488
[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59386505
[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate
CID 90048613
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate
CID 23355754
[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate
CID 23355783
6-[4-[2-[3-fluoro-4-[[4-[6-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]hexoxy]phenyl]methylperoxy]phenyl]ethynyl]phenoxy]hexyl 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 20724362
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate
CID 159606520

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 20586860) is [4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CCOOCCCCCCOc1ccc(COOc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is UQLINPVVTIRXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O10/c1-3-25-44-45-29-12-8-7-10-26-41-33-17-13-31(14-18-33)30-46-48-36-23-21-35(22-24-36)47-38(40)32-15-19-34(20-16-32)42-27-9-5-6-11-28-43-37(39)4-2/h3-4,13-24H,1-2,5-12,25-30H2.
What are the key properties of [4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 662.78 g/mol, XLogP of 8.16, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 20586860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).