methane;[3-methyl-4-[[4-[6-(oxiran-2-yl)hexoxy]phenyl]methylperoxy]phenyl] 4-[6-(oxiran-2-yl)hexoxy]benzoate;[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate

C76H100O18 — CID 159953816

IUPACmethane;[3-methyl-4-[[4-[6-(oxiran-2-yl)hexoxy]phenyl]methylperoxy]phenyl] 4-[6-(oxiran-2-yl)hexoxy]benzoate;[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate
SMILESC.C=CCOOCCCCCCOc1ccc(COOc2ccc(OC(=O)c3ccc(COCCCOCCCOC)cc3)cc2C)cc1.Cc1cc(OC(=O)c2ccc(OCCCCCCC3CO3)cc2)ccc1OOCc1ccc(OCCCCCCC2CO2)cc1
InChIInChI=1S/C38H50O10.C37H46O8.CH4/c1-4-21-44-45-27-8-6-5-7-26-43-35-17-13-33(14-18-35)30-46-48-37-20-19-36(28-31(37)2)47-38(39)34-15-11-32(12-16-34)29-42-25-10-24-41-23-9-22-40-3;1-28-24-33(44-37(38)30-14-18-32(19-15-30)40-23-9-5-3-7-11-35-27-42-35)20-21-36(28)45-43-25-29-12-16-31(17-13-29)39-22-8-4-2-6-10-34-26-41-34;/h4,11-20,28H,1,5-10,21-27,29-30H2,2-3H3;12-21,24,34-35H,2-11,22-23,25-27H2,1H3;1H4
InChIKeyOCLOAGABYVDWIM-UHFFFAOYSA-N
MW1301.62 g/mol
LogP16.58
Rot. Bonds49

About methane;[3-methyl-4-[[4-[6-(oxiran-2-yl)hexoxy]phenyl]methylperoxy]phenyl] 4-[6-(oxiran-2-yl)hexoxy]benzoate;[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate

methane;[3-methyl-4-[[4-[6-(oxiran-2-yl)hexoxy]phenyl]methylperoxy]phenyl] 4-[6-(oxiran-2-yl)hexoxy]benzoate;[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate (PubChem CID 159953816) has the molecular formula C76H100O18 and a molecular weight of 1301.62 g/mol. Its IUPAC name is methane;[3-methyl-4-[[4-[6-(oxiran-2-yl)hexoxy]phenyl]methylperoxy]phenyl] 4-[6-(oxiran-2-yl)hexoxy]benzoate;[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate.

Molecular Properties

Compound Namemethane;[3-methyl-4-[[4-[6-(oxiran-2-yl)hexoxy]phenyl]methylperoxy]phenyl] 4-[6-(oxiran-2-yl)hexoxy]benzoate;[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate
PubChem CID159953816
Molecular FormulaC76H100O18
Molecular Weight1301.62 g/mol
Exact Mass1300.69
IUPAC Namemethane;[3-methyl-4-[[4-[6-(oxiran-2-yl)hexoxy]phenyl]methylperoxy]phenyl] 4-[6-(oxiran-2-yl)hexoxy]benzoate;[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate
SMILESC.C=CCOOCCCCCCOc1ccc(COOc2ccc(OC(=O)c3ccc(COCCCOCCCOC)cc3)cc2C)cc1.Cc1cc(OC(=O)c2ccc(OCCCCCCC3CO3)cc2)ccc1OOCc1ccc(OCCCCCCC2CO2)cc1
InChIInChI=1S/C38H50O10.C37H46O8.CH4/c1-4-21-44-45-27-8-6-5-7-26-43-35-17-13-33(14-18-35)30-46-48-37-20-19-36(28-31(37)2)47-38(39)34-15-11-32(12-16-34)29-42-25-10-24-41-23-9-22-40-3;1-28-24-33(44-37(38)30-14-18-32(19-15-30)40-23-9-5-3-7-11-35-27-42-35)20-21-36(28)45-43-25-29-12-16-31(17-13-29)39-22-8-4-2-6-10-34-26-41-34;/h4,11-20,28H,1,5-10,21-27,29-30H2,2-3H3;12-21,24,34-35H,2-11,22-23,25-27H2,1H3;1H4
InChIKeyOCLOAGABYVDWIM-UHFFFAOYSA-N
XLogP16.58
TPSA188.42 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds49
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.62
LogP ≤ 516.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze methane;[3-methyl-4-[[4-[6-(oxiran-2-yl)hexoxy]phenyl]methylperoxy]phenyl] 4-[6-(oxiran-2-yl)hexoxy]benzoate;[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate with MolForge

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Related Compounds

[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate
CID 118553458
[(3aR,6S,6aS)-6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;[4-[[(3aR,6S,6aS)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate;[3-methyl-4-[[4-(3-prop-2-enylperoxypropoxy)phenyl]methylperoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 160599696
[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 21138311
[3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 101414195
[9-methyl-7-[[4-[5-(oxiran-2-yl)pentoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-chloro-4-[3-(oxiran-2-yl)propoxy]benzoate
CID 21044894
[4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 20586860
4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate
CID 58895340
benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate
CID 58309147
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 101068364
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-[3-[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxy]-2,2-bis[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]propoxy]propoxy]benzoate
CID 101221730
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[4-[4-(3-prop-2-enoxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoxypropoxy)benzoate;2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 157356847
[9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 59318843

Frequently Asked Questions

What is the IUPAC name of methane;[3-methyl-4-[[4-[6-(oxiran-2-yl)hexoxy]phenyl]methylperoxy]phenyl] 4-[6-(oxiran-2-yl)hexoxy]benzoate;[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate?
The IUPAC name of methane;[3-methyl-4-[[4-[6-(oxiran-2-yl)hexoxy]phenyl]methylperoxy]phenyl] 4-[6-(oxiran-2-yl)hexoxy]benzoate;[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate (CID 159953816) is methane;[3-methyl-4-[[4-[6-(oxiran-2-yl)hexoxy]phenyl]methylperoxy]phenyl] 4-[6-(oxiran-2-yl)hexoxy]benzoate;[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate.
What is the SMILES notation for methane;[3-methyl-4-[[4-[6-(oxiran-2-yl)hexoxy]phenyl]methylperoxy]phenyl] 4-[6-(oxiran-2-yl)hexoxy]benzoate;[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate?
The canonical SMILES for methane;[3-methyl-4-[[4-[6-(oxiran-2-yl)hexoxy]phenyl]methylperoxy]phenyl] 4-[6-(oxiran-2-yl)hexoxy]benzoate;[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate is C.C=CCOOCCCCCCOc1ccc(COOc2ccc(OC(=O)c3ccc(COCCCOCCCOC)cc3)cc2C)cc1.Cc1cc(OC(=O)c2ccc(OCCCCCCC3CO3)cc2)ccc1OOCc1ccc(OCCCCCCC2CO2)cc1.
What is the InChIKey of methane;[3-methyl-4-[[4-[6-(oxiran-2-yl)hexoxy]phenyl]methylperoxy]phenyl] 4-[6-(oxiran-2-yl)hexoxy]benzoate;[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate?
The InChIKey is OCLOAGABYVDWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O10.C37H46O8.CH4/c1-4-21-44-45-27-8-6-5-7-26-43-35-17-13-33(14-18-35)30-46-48-37-20-19-36(28-31(37)2)47-38(39)34-15-11-32(12-16-34)29-42-25-10-24-41-23-9-22-40-3;1-28-24-33(44-37(38)30-14-18-32(19-15-30)40-23-9-5-3-7-11-35-27-42-35)20-21-36(28)45-43-25-29-12-16-31(17-13-29)39-22-8-4-2-6-10-34-26-41-34;/h4,11-20,28H,1,5-10,21-27,29-30H2,2-3H3;12-21,24,34-35H,2-11,22-23,25-27H2,1H3;1H4.
What are the key properties of methane;[3-methyl-4-[[4-[6-(oxiran-2-yl)hexoxy]phenyl]methylperoxy]phenyl] 4-[6-(oxiran-2-yl)hexoxy]benzoate;[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate?
methane;[3-methyl-4-[[4-[6-(oxiran-2-yl)hexoxy]phenyl]methylperoxy]phenyl] 4-[6-(oxiran-2-yl)hexoxy]benzoate;[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate has a molecular weight of 1301.62 g/mol, XLogP of 16.58, 49 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[3-methyl-4-[[4-[6-(oxiran-2-yl)hexoxy]phenyl]methylperoxy]phenyl] 4-[6-(oxiran-2-yl)hexoxy]benzoate;[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate is sourced from PubChem (CID 159953816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).