[2-[6-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propan-2-yl]oxycarbonylamino]hexyliminomethylperoxy]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate

C36H54N2O16 — CID 59049077

IUPAC[2-[6-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propan-2-yl]oxycarbonylamino]hexyliminomethylperoxy]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
SMILESC=CCOOCC(COOCC=C)(COOCC(=C)C)OC(=O)NCCCCCC/N=C/OOC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C(=C)C
InChIInChI=1S/C36H54N2O16/c1-9-19-46-49-25-35(26-50-47-20-10-2,27-51-48-21-29(5)6)53-34(42)38-18-16-14-13-15-17-37-28-52-54-36(22-43-31(39)11-3,23-44-32(40)12-4)24-45-33(41)30(7)8/h9-12,28H,1-5,7,13-27H2,6,8H3,(H,38,42)/b37-28+
InChIKeyNDYXJSZMAYSKDG-PNFNHJRFSA-N
MW770.83 g/mol
LogP4.10
Rot. Bonds35

About [2-[6-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propan-2-yl]oxycarbonylamino]hexyliminomethylperoxy]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate

[2-[6-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propan-2-yl]oxycarbonylamino]hexyliminomethylperoxy]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate (PubChem CID 59049077) has the molecular formula C36H54N2O16 and a molecular weight of 770.83 g/mol. Its IUPAC name is [2-[6-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propan-2-yl]oxycarbonylamino]hexyliminomethylperoxy]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[6-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propan-2-yl]oxycarbonylamino]hexyliminomethylperoxy]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
PubChem CID59049077
Molecular FormulaC36H54N2O16
Molecular Weight770.83 g/mol
Exact Mass770.35
IUPAC Name[2-[6-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propan-2-yl]oxycarbonylamino]hexyliminomethylperoxy]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
SMILESC=CCOOCC(COOCC=C)(COOCC(=C)C)OC(=O)NCCCCCC/N=C/OOC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C(=C)C
InChIInChI=1S/C36H54N2O16/c1-9-19-46-49-25-35(26-50-47-20-10-2,27-51-48-21-29(5)6)53-34(42)38-18-16-14-13-15-17-37-28-52-54-36(22-43-31(39)11-3,23-44-32(40)12-4)24-45-33(41)30(7)8/h9-12,28H,1-5,7,13-27H2,6,8H3,(H,38,42)/b37-28+
InChIKeyNDYXJSZMAYSKDG-PNFNHJRFSA-N
XLogP4.10
TPSA203.43 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.83
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[6-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propan-2-yl]oxycarbonylamino]hexyliminomethylperoxy]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[2-[(E)-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxypropan-2-yl]oxycarbonylamino]methyliminomethyl]peroxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
CID 20654760
butyl 2-methylprop-2-enoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl prop-2-enoate
CID 159107941
[2-[[2-[6-[2,2-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexylcarbamoyloxymethyl]butoxycarbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 170013040
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate
CID 58975893
[2-oxo-2-(tetradecylamino)ethyl] 2-methylprop-2-enoate
CID 171651399
but-3-en-2-one;prop-2-enal;2-[3-(2-prop-2-enoyloxyethoxy)-2-[2-[6-[2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethoxycarbonylamino]hexylcarbamoyloxy]ethoxymethyl]-2-(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate
CID 144520920
2-(heptadecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651423
2-(tetradecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651397
2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 171651386
2-(6-aminohexylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 88900855

Frequently Asked Questions

What is the IUPAC name of [2-[6-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propan-2-yl]oxycarbonylamino]hexyliminomethylperoxy]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[6-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propan-2-yl]oxycarbonylamino]hexyliminomethylperoxy]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate (CID 59049077) is [2-[6-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propan-2-yl]oxycarbonylamino]hexyliminomethylperoxy]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[6-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propan-2-yl]oxycarbonylamino]hexyliminomethylperoxy]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[6-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propan-2-yl]oxycarbonylamino]hexyliminomethylperoxy]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate is C=CCOOCC(COOCC=C)(COOCC(=C)C)OC(=O)NCCCCCC/N=C/OOC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C(=C)C.
What is the InChIKey of [2-[6-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propan-2-yl]oxycarbonylamino]hexyliminomethylperoxy]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate?
The InChIKey is NDYXJSZMAYSKDG-PNFNHJRFSA-N. The full InChI is InChI=1S/C36H54N2O16/c1-9-19-46-49-25-35(26-50-47-20-10-2,27-51-48-21-29(5)6)53-34(42)38-18-16-14-13-15-17-37-28-52-54-36(22-43-31(39)11-3,23-44-32(40)12-4)24-45-33(41)30(7)8/h9-12,28H,1-5,7,13-27H2,6,8H3,(H,38,42)/b37-28+.
What are the key properties of [2-[6-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propan-2-yl]oxycarbonylamino]hexyliminomethylperoxy]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate?
[2-[6-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propan-2-yl]oxycarbonylamino]hexyliminomethylperoxy]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate has a molecular weight of 770.83 g/mol, XLogP of 4.10, 35 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propan-2-yl]oxycarbonylamino]hexyliminomethylperoxy]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59049077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).