3-[2-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)propoxy]-5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate

C56H78O12 — CID 155300149

About 3-[2-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)propoxy]-5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate

3-[2-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)propoxy]-5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate (PubChem CID 155300149) has the molecular formula C56H78O12 and a molecular weight of 943.23 g/mol. Its IUPAC name is 3-[2-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)propoxy]-5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate.

Molecular Properties

• Compound Name: 3-[2-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)propoxy]-5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate
• PubChem CID: 155300149
• Molecular Formula: C56H78O12
• Molecular Weight: 943.23 g/mol
• Exact Mass: 942.55
• IUPAC Name: 3-[2-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)propoxy]-5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2CC)cc(CCCOC(=O)C(C)C)c1OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)CC1COC(=O)OC1
• InChI: InChI=1S/C56H78O12/c1-11-13-14-17-41-20-22-44(23-21-41)45-24-25-49(43(12-2)28-45)48-29-46(18-15-26-62-51(57)37(3)4)50(47(30-48)19-16-27-63-52(58)38(5)6)66-34-56(35-67-53(59)39(7)8,36-68-54(60)40(9)10)31-42-32-64-55(61)65-33-42/h24-25,28-30,38,41-42,44H,3,7,9,11-23,26-27,31-36H2,1-2,4-6,8,10H3
• InChIKey: TUUDQYHWWGUDFS-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.23
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)propoxy]-5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate?

The IUPAC name of 3-[2-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)propoxy]-5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate (CID 155300149) is 3-[2-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)propoxy]-5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate.

What is the SMILES notation for 3-[2-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)propoxy]-5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate?

The canonical SMILES for 3-[2-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)propoxy]-5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2CC)cc(CCCOC(=O)C(C)C)c1OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)CC1COC(=O)OC1.

What is the InChIKey of 3-[2-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)propoxy]-5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate?

The InChIKey is TUUDQYHWWGUDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78O12/c1-11-13-14-17-41-20-22-44(23-21-41)45-24-25-49(43(12-2)28-45)48-29-46(18-15-26-62-51(57)37(3)4)50(47(30-48)19-16-27-63-52(58)38(5)6)66-34-56(35-67-53(59)39(7)8,36-68-54(60)40(9)10)31-42-32-64-55(61)65-33-42/h24-25,28-30,38,41-42,44H,3,7,9,11-23,26-27,31-36H2,1-2,4-6,8,10H3.

What are the key properties of 3-[2-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)propoxy]-5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate?

3-[2-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)propoxy]-5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate has a molecular weight of 943.23 g/mol, XLogP of 11.73, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)propoxy]-5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate is sourced from PubChem (CID 155300149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).