3-[2-[2-(aminomethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate

C58H79NO9 — CID 155300570

About 3-[2-[2-(aminomethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate

3-[2-[2-(aminomethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate (PubChem CID 155300570) has the molecular formula C58H79NO9 and a molecular weight of 934.27 g/mol. Its IUPAC name is 3-[2-[2-(aminomethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate.

Molecular Properties

• Compound Name: 3-[2-[2-(aminomethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate
• PubChem CID: 155300570
• Molecular Formula: C58H79NO9
• Molecular Weight: 934.27 g/mol
• Exact Mass: 933.58
• IUPAC Name: 3-[2-[2-(aminomethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2CC)cc(CCCOC(=O)C(C)C)c1OCC(CN)(COC(=O)C(=C)C)COC(=O)C(=C)C
• InChI: InChI=1S/C58H79NO9/c1-11-13-14-17-43-20-22-45(23-21-43)46-24-26-47(27-25-46)48-28-29-52(44(12-2)32-48)51-33-49(18-15-30-64-54(60)39(3)4)53(50(34-51)19-16-31-65-55(61)40(5)6)66-36-58(35-59,37-67-56(62)41(7)8)38-68-57(63)42(9)10/h24-29,32-34,40,43,45H,3,7,9,11-23,30-31,35-38,59H2,1-2,4-6,8,10H3
• InChIKey: NQRLDNPDHOVXOK-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.27
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(aminomethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate?

The IUPAC name of 3-[2-[2-(aminomethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate (CID 155300570) is 3-[2-[2-(aminomethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate.

What is the SMILES notation for 3-[2-[2-(aminomethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate?

The canonical SMILES for 3-[2-[2-(aminomethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2CC)cc(CCCOC(=O)C(C)C)c1OCC(CN)(COC(=O)C(=C)C)COC(=O)C(=C)C.

What is the InChIKey of 3-[2-[2-(aminomethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate?

The InChIKey is NQRLDNPDHOVXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H79NO9/c1-11-13-14-17-43-20-22-45(23-21-43)46-24-26-47(27-25-46)48-28-29-52(44(12-2)32-48)51-33-49(18-15-30-64-54(60)39(3)4)53(50(34-51)19-16-31-65-55(61)40(5)6)66-36-58(35-59,37-67-56(62)41(7)8)38-68-57(63)42(9)10/h24-29,32-34,40,43,45H,3,7,9,11-23,30-31,35-38,59H2,1-2,4-6,8,10H3.

What are the key properties of 3-[2-[2-(aminomethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate?

3-[2-[2-(aminomethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate has a molecular weight of 934.27 g/mol, XLogP of 12.18, 28 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(aminomethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate is sourced from PubChem (CID 155300570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).