2-[2-[3,3,5-trimethyl-5-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1,3,3-trimethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]cyclohexyl]methylcarbamoyloxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethyl 2-methylprop-2-enoate

C58H100N2O29 — CID 163887986

IUPAC2-[2-[3,3,5-trimethyl-5-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1,3,3-trimethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]cyclohexyl]methylcarbamoyloxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCOCCOOCCOOCCOOCCOOCCOOCCOOCCOOCCOOCCOC(=O)NCC2(C)CC(CC(=O)OCCOC(=O)C(=C)C)CC(C)(C)C2)C1
InChIInChI=1S/C58H100N2O29/c1-45(2)51(63)70-16-14-68-49(61)35-47-37-55(5,6)41-57(9,39-47)43-59-53(65)72-13-11-67-12-19-74-76-21-23-78-80-25-27-82-84-29-31-86-88-33-34-89-87-32-30-85-83-28-26-81-79-24-22-77-75-20-18-73-54(66)60-44-58(10)40-48(38-56(7,8)42-58)36-50(62)69-15-17-71-52(64)46(3)4/h47-48H,1,3,11-44H2,2,4-10H3,(H,59,65)(H,60,66)
InChIKeyPZBFIJPGLZRYDN-UHFFFAOYSA-N
MW1289.42 g/mol
LogP5.81
Rot. Bonds54

About 2-[2-[3,3,5-trimethyl-5-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1,3,3-trimethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]cyclohexyl]methylcarbamoyloxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethyl 2-methylprop-2-enoate

2-[2-[3,3,5-trimethyl-5-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1,3,3-trimethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]cyclohexyl]methylcarbamoyloxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethyl 2-methylprop-2-enoate (PubChem CID 163887986) has the molecular formula C58H100N2O29 and a molecular weight of 1289.42 g/mol. Its IUPAC name is 2-[2-[3,3,5-trimethyl-5-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1,3,3-trimethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]cyclohexyl]methylcarbamoyloxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[3,3,5-trimethyl-5-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1,3,3-trimethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]cyclohexyl]methylcarbamoyloxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethyl 2-methylprop-2-enoate
PubChem CID163887986
Molecular FormulaC58H100N2O29
Molecular Weight1289.42 g/mol
Exact Mass1288.64
IUPAC Name2-[2-[3,3,5-trimethyl-5-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1,3,3-trimethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]cyclohexyl]methylcarbamoyloxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCOCCOOCCOOCCOOCCOOCCOOCCOOCCOOCCOOCCOC(=O)NCC2(C)CC(CC(=O)OCCOC(=O)C(=C)C)CC(C)(C)C2)C1
InChIInChI=1S/C58H100N2O29/c1-45(2)51(63)70-16-14-68-49(61)35-47-37-55(5,6)41-57(9,39-47)43-59-53(65)72-13-11-67-12-19-74-76-21-23-78-80-25-27-82-84-29-31-86-88-33-34-89-87-32-30-85-83-28-26-81-79-24-22-77-75-20-18-73-54(66)60-44-58(10)40-48(38-56(7,8)42-58)36-50(62)69-15-17-71-52(64)46(3)4/h47-48H,1,3,11-44H2,2,4-10H3,(H,59,65)(H,60,66)
InChIKeyPZBFIJPGLZRYDN-UHFFFAOYSA-N
XLogP5.81
TPSA338.77 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds54
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001289.42
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-[2-[3,3,5-trimethyl-5-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1,3,3-trimethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]cyclohexyl]methylcarbamoyloxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

4-[2-[3,3,5-trimethyl-5-[[4-(2-methylprop-2-enoyloxy)butoxycarbonylamino]methyl]cyclohexyl]acetyl]oxybutyl 2-methylprop-2-enoate;2-[2-[2-[3,3,5-trimethyl-5-[[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethoxy]ethyl 2-methylprop-2-enoate;4-[2-[3,3,5-trimethyl-5-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutyl prop-2-enoate;2-[2-[2-[3,3,5-trimethyl-5-[[2-(2-prop-2-enoyloxyethoxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethoxy]ethyl prop-2-enoate
CID 160658782
2-[[1,3,3-trimethyl-5-[[3,3,5-trimethyl-5-[(2-propanoyloxyethoxycarbonylamino)methyl]cyclohexyl]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 90879860
2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethyl-(3-sulfopropyl)azanium
CID 161236949
3-[2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 161236948
2-[[1,3,3-trimethyl-5-[[1-[2-[[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propoxy]propan-2-yloxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 58480173
[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxymethyl]-2-[[2-[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]butyl] butanoate
CID 159611667
2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 122658963
2-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 146238395
2-[[1,3,3-trimethyl-5-(propan-2-yloxycarbonylamino)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 153361076
2-(3,4-dihydroxyphenyl)ethyl 2-[3-[[2-(3,4-dihydroxyphenyl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
CID 149287117
2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 89121059
2-[[3-[[[6,8-dioxo-13-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]tridecoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 177065449

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,3,5-trimethyl-5-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1,3,3-trimethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]cyclohexyl]methylcarbamoyloxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[3,3,5-trimethyl-5-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1,3,3-trimethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]cyclohexyl]methylcarbamoyloxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethyl 2-methylprop-2-enoate (CID 163887986) is 2-[2-[3,3,5-trimethyl-5-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1,3,3-trimethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]cyclohexyl]methylcarbamoyloxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[3,3,5-trimethyl-5-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1,3,3-trimethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]cyclohexyl]methylcarbamoyloxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[3,3,5-trimethyl-5-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1,3,3-trimethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]cyclohexyl]methylcarbamoyloxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCOCCOOCCOOCCOOCCOOCCOOCCOOCCOOCCOOCCOC(=O)NCC2(C)CC(CC(=O)OCCOC(=O)C(=C)C)CC(C)(C)C2)C1.
What is the InChIKey of 2-[2-[3,3,5-trimethyl-5-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1,3,3-trimethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]cyclohexyl]methylcarbamoyloxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is PZBFIJPGLZRYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H100N2O29/c1-45(2)51(63)70-16-14-68-49(61)35-47-37-55(5,6)41-57(9,39-47)43-59-53(65)72-13-11-67-12-19-74-76-21-23-78-80-25-27-82-84-29-31-86-88-33-34-89-87-32-30-85-83-28-26-81-79-24-22-77-75-20-18-73-54(66)60-44-58(10)40-48(38-56(7,8)42-58)36-50(62)69-15-17-71-52(64)46(3)4/h47-48H,1,3,11-44H2,2,4-10H3,(H,59,65)(H,60,66).
What are the key properties of 2-[2-[3,3,5-trimethyl-5-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1,3,3-trimethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]cyclohexyl]methylcarbamoyloxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethyl 2-methylprop-2-enoate?
2-[2-[3,3,5-trimethyl-5-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1,3,3-trimethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]cyclohexyl]methylcarbamoyloxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 1289.42 g/mol, XLogP of 5.81, 54 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,3,5-trimethyl-5-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1,3,3-trimethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]cyclohexyl]methylcarbamoyloxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 163887986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).