8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylcyclohexyl]octyl 4-acetyloxybenzoate;8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylphenyl]octyl 4-acetyloxybenzoate;8-[4-hexyl-2-[8-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyoctyl]-3-octylcyclohexyl]octyl 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate

C170H248N2O26 — CID 159598402

About 8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylcyclohexyl]octyl 4-acetyloxybenzoate;8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylphenyl]octyl 4-acetyloxybenzoate;8-[4-hexyl-2-[8-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyoctyl]-3-octylcyclohexyl]octyl 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate

8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylcyclohexyl]octyl 4-acetyloxybenzoate;8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylphenyl]octyl 4-acetyloxybenzoate;8-[4-hexyl-2-[8-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyoctyl]-3-octylcyclohexyl]octyl 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 159598402) has the molecular formula C170H248N2O26 and a molecular weight of 2735.84 g/mol. Its IUPAC name is 8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylcyclohexyl]octyl 4-acetyloxybenzoate;8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylphenyl]octyl 4-acetyloxybenzoate;8-[4-hexyl-2-[8-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyoctyl]-3-octylcyclohexyl]octyl 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: 8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylcyclohexyl]octyl 4-acetyloxybenzoate;8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylphenyl]octyl 4-acetyloxybenzoate;8-[4-hexyl-2-[8-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyoctyl]-3-octylcyclohexyl]octyl 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 159598402
• Molecular Formula: C170H248N2O26
• Molecular Weight: 2735.84 g/mol
• Exact Mass: 2733.81
• IUPAC Name: 8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylcyclohexyl]octyl 4-acetyloxybenzoate;8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylphenyl]octyl 4-acetyloxybenzoate;8-[4-hexyl-2-[8-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyoctyl]-3-octylcyclohexyl]octyl 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate
• SMILES: C=C(C)C(=O)N1C(=O)c2ccc(C(=O)OCCCCCCCCC3CCC(CCCCCC)C(CCCCCCCC)C3CCCCCCCCOC(=O)c3ccc4c(c3)C(=O)N(C(=O)C(=C)C)C4=O)cc2C1=O.CCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCOC(=O)c2ccc(OC(C)=O)cc2)C1CCCCCCCCOC(=O)c1ccc(OC(C)=O)cc1.CCCCCCCCc1c(CCCCCC)ccc(CCCCCCCCOC(=O)c2ccc(OC(C)=O)cc2)c1CCCCCCCCOC(=O)c1ccc(OC(C)=O)cc1
• InChI: InChI=1S/C62H86N2O10.C54H84O8.C54H78O8/c1-7-9-11-13-19-25-31-49-45(29-23-12-10-8-2)33-34-46(30-24-18-14-16-21-27-39-73-61(71)47-35-37-51-53(41-47)59(69)63(57(51)67)55(65)43(3)4)50(49)32-26-20-15-17-22-28-40-74-62(72)48-36-38-52-54(42-48)60(70)64(58(52)68)56(66)44(5)6;2*1-5-7-9-11-17-23-29-51-45(27-21-10-8-6-2)31-32-46(28-22-16-12-14-19-25-41-59-53(57)47-33-37-49(38-34-47)61-43(3)55)52(51)30-24-18-13-15-20-26-42-60-54(58)48-35-39-50(40-36-48)62-44(4)56/h35-38,41-42,45-46,49-50H,3,5,7-34,39-40H2,1-2,4,6H3;33-40,45-46,51-52H,5-32,41-42H2,1-4H3;31-40H,5-30,41-42H2,1-4H3
• InChIKey: MLDMCUXJODBSCT-UHFFFAOYSA-N
• XLogP: 43.57
• TPSA: 371.90 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 102
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2735.84
LogP ≤ 5	43.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylcyclohexyl]octyl 4-acetyloxybenzoate;8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylphenyl]octyl 4-acetyloxybenzoate;8-[4-hexyl-2-[8-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyoctyl]-3-octylcyclohexyl]octyl 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of 8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylcyclohexyl]octyl 4-acetyloxybenzoate;8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylphenyl]octyl 4-acetyloxybenzoate;8-[4-hexyl-2-[8-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyoctyl]-3-octylcyclohexyl]octyl 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate (CID 159598402) is 8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylcyclohexyl]octyl 4-acetyloxybenzoate;8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylphenyl]octyl 4-acetyloxybenzoate;8-[4-hexyl-2-[8-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyoctyl]-3-octylcyclohexyl]octyl 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for 8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylcyclohexyl]octyl 4-acetyloxybenzoate;8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylphenyl]octyl 4-acetyloxybenzoate;8-[4-hexyl-2-[8-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyoctyl]-3-octylcyclohexyl]octyl 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for 8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylcyclohexyl]octyl 4-acetyloxybenzoate;8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylphenyl]octyl 4-acetyloxybenzoate;8-[4-hexyl-2-[8-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyoctyl]-3-octylcyclohexyl]octyl 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate is C=C(C)C(=O)N1C(=O)c2ccc(C(=O)OCCCCCCCCC3CCC(CCCCCC)C(CCCCCCCC)C3CCCCCCCCOC(=O)c3ccc4c(c3)C(=O)N(C(=O)C(=C)C)C4=O)cc2C1=O.CCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCOC(=O)c2ccc(OC(C)=O)cc2)C1CCCCCCCCOC(=O)c1ccc(OC(C)=O)cc1.CCCCCCCCc1c(CCCCCC)ccc(CCCCCCCCOC(=O)c2ccc(OC(C)=O)cc2)c1CCCCCCCCOC(=O)c1ccc(OC(C)=O)cc1.

What is the InChIKey of 8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylcyclohexyl]octyl 4-acetyloxybenzoate;8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylphenyl]octyl 4-acetyloxybenzoate;8-[4-hexyl-2-[8-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyoctyl]-3-octylcyclohexyl]octyl 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is MLDMCUXJODBSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H86N2O10.C54H84O8.C54H78O8/c1-7-9-11-13-19-25-31-49-45(29-23-12-10-8-2)33-34-46(30-24-18-14-16-21-27-39-73-61(71)47-35-37-51-53(41-47)59(69)63(57(51)67)55(65)43(3)4)50(49)32-26-20-15-17-22-28-40-74-62(72)48-36-38-52-54(42-48)60(70)64(58(52)68)56(66)44(5)6;2*1-5-7-9-11-17-23-29-51-45(27-21-10-8-6-2)31-32-46(28-22-16-12-14-19-25-41-59-53(57)47-33-37-49(38-34-47)61-43(3)55)52(51)30-24-18-13-15-20-26-42-60-54(58)48-35-39-50(40-36-48)62-44(4)56/h35-38,41-42,45-46,49-50H,3,5,7-34,39-40H2,1-2,4,6H3;33-40,45-46,51-52H,5-32,41-42H2,1-4H3;31-40H,5-30,41-42H2,1-4H3.

What are the key properties of 8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylcyclohexyl]octyl 4-acetyloxybenzoate;8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylphenyl]octyl 4-acetyloxybenzoate;8-[4-hexyl-2-[8-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyoctyl]-3-octylcyclohexyl]octyl 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate?

8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylcyclohexyl]octyl 4-acetyloxybenzoate;8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylphenyl]octyl 4-acetyloxybenzoate;8-[4-hexyl-2-[8-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyoctyl]-3-octylcyclohexyl]octyl 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 2735.84 g/mol, XLogP of 43.57, 102 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylcyclohexyl]octyl 4-acetyloxybenzoate;8-[2-[8-(4-acetyloxybenzoyl)oxyoctyl]-4-hexyl-3-octylphenyl]octyl 4-acetyloxybenzoate;8-[4-hexyl-2-[8-[2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carbonyl]oxyoctyl]-3-octylcyclohexyl]octyl 2-(2-methylprop-2-enoyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 159598402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).