1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate

C52H78O9 — CID 162775598

About 1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate

1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate (PubChem CID 162775598) has the molecular formula C52H78O9 and a molecular weight of 847.19 g/mol. Its IUPAC name is 1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate.

Molecular Properties

• Compound Name: 1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
• PubChem CID: 162775598
• Molecular Formula: C52H78O9
• Molecular Weight: 847.19 g/mol
• Exact Mass: 846.56
• IUPAC Name: 1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
• SMILES: CCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(C4CCC(CCCCC)CC4)CC3)cc2)cc1
• InChI: InChI=1S/C52H78O9/c1-3-5-7-8-9-13-17-39-58-49(53)36-37-50(54)59-40-18-14-11-10-12-16-38-57-46-30-28-45(29-31-46)52(56)61-48-34-32-47(33-35-48)60-51(55)44-26-24-43(25-27-44)42-22-20-41(21-23-42)19-15-6-4-2/h28-35,41-44H,3-27,36-40H2,1-2H3
• InChIKey: FUTBGYDWTIYRMP-UHFFFAOYSA-N
• XLogP: 13.34
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.19
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate?

The IUPAC name of 1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate (CID 162775598) is 1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate.

What is the SMILES notation for 1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate?

The canonical SMILES for 1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate is CCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(C4CCC(CCCCC)CC4)CC3)cc2)cc1.

What is the InChIKey of 1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate?

The InChIKey is FUTBGYDWTIYRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H78O9/c1-3-5-7-8-9-13-17-39-58-49(53)36-37-50(54)59-40-18-14-11-10-12-16-38-57-46-30-28-45(29-31-46)52(56)61-48-34-32-47(33-35-48)60-51(55)44-26-24-43(25-27-44)42-22-20-41(21-23-42)19-15-6-4-2/h28-35,41-44H,3-27,36-40H2,1-2H3.

What are the key properties of 1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate?

1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate has a molecular weight of 847.19 g/mol, XLogP of 13.34, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate is sourced from PubChem (CID 162775598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).