[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[8-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]octoxy]benzoate

C54H81NO9 — CID 163961209

About [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[8-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]octoxy]benzoate

[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[8-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]octoxy]benzoate (PubChem CID 163961209) has the molecular formula C54H81NO9 and a molecular weight of 888.24 g/mol. Its IUPAC name is [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[8-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]octoxy]benzoate.

Molecular Properties

• Compound Name: [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[8-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]octoxy]benzoate
• PubChem CID: 163961209
• Molecular Formula: C54H81NO9
• Molecular Weight: 888.24 g/mol
• Exact Mass: 887.59
• IUPAC Name: [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[8-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]octoxy]benzoate
• SMILES: CCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCCCOC(=O)CCC5(C)CC(NC(=O)OCC)CC(C)(C)C5)cc4)cc3)CC2)CC1
• InChI: InChI=1S/C54H81NO9/c1-6-8-13-16-40-17-19-41(20-18-40)42-21-23-43(24-22-42)50(57)63-47-29-31-48(32-30-47)64-51(58)44-25-27-46(28-26-44)61-35-14-11-9-10-12-15-36-62-49(56)33-34-54(5)38-45(37-53(3,4)39-54)55-52(59)60-7-2/h25-32,40-43,45H,6-24,33-39H2,1-5H3,(H,55,59)
• InChIKey: IGFBEECXUKYFOM-UHFFFAOYSA-N
• XLogP: 13.38
• TPSA: 126.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.24
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	1
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 [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[8-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]octoxy]benzoate?

The IUPAC name of [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[8-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]octoxy]benzoate (CID 163961209) is [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[8-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]octoxy]benzoate.

What is the SMILES notation for [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[8-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]octoxy]benzoate?

The canonical SMILES for [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[8-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]octoxy]benzoate is CCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCCCOC(=O)CCC5(C)CC(NC(=O)OCC)CC(C)(C)C5)cc4)cc3)CC2)CC1.

What is the InChIKey of [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[8-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]octoxy]benzoate?

The InChIKey is IGFBEECXUKYFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H81NO9/c1-6-8-13-16-40-17-19-41(20-18-40)42-21-23-43(24-22-42)50(57)63-47-29-31-48(32-30-47)64-51(58)44-25-27-46(28-26-44)61-35-14-11-9-10-12-15-36-62-49(56)33-34-54(5)38-45(37-53(3,4)39-54)55-52(59)60-7-2/h25-32,40-43,45H,6-24,33-39H2,1-5H3,(H,55,59).

What are the key properties of [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[8-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]octoxy]benzoate?

[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[8-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]octoxy]benzoate has a molecular weight of 888.24 g/mol, XLogP of 13.38, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[8-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]octoxy]benzoate is sourced from PubChem (CID 163961209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).