[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[2-(6-hydroxyhexanoyloxy)ethoxy]benzoate

C39H54O8 — CID 169055155

About [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[2-(6-hydroxyhexanoyloxy)ethoxy]benzoate

[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[2-(6-hydroxyhexanoyloxy)ethoxy]benzoate (PubChem CID 169055155) has the molecular formula C39H54O8 and a molecular weight of 650.85 g/mol. Its IUPAC name is [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[2-(6-hydroxyhexanoyloxy)ethoxy]benzoate.

Molecular Properties

• Compound Name: [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[2-(6-hydroxyhexanoyloxy)ethoxy]benzoate
• PubChem CID: 169055155
• Molecular Formula: C39H54O8
• Molecular Weight: 650.85 g/mol
• Exact Mass: 650.38
• IUPAC Name: [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[2-(6-hydroxyhexanoyloxy)ethoxy]benzoate
• SMILES: CCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)c4ccc(OCCOC(=O)CCCCCO)cc4)cc3)CC2)CC1
• InChI: InChI=1S/C39H54O8/c1-2-3-5-8-29-10-12-30(13-11-29)31-14-16-32(17-15-31)38(42)46-35-22-24-36(25-23-35)47-39(43)33-18-20-34(21-19-33)44-27-28-45-37(41)9-6-4-7-26-40/h18-25,29-32,40H,2-17,26-28H2,1H3
• InChIKey: KJDVUDXYVQBLBE-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.85
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-(6-hydroxyhexanoyloxy)ethoxy]benzoate?

The IUPAC name of [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[2-(6-hydroxyhexanoyloxy)ethoxy]benzoate (CID 169055155) is [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[2-(6-hydroxyhexanoyloxy)ethoxy]benzoate.

What is the SMILES notation for [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[2-(6-hydroxyhexanoyloxy)ethoxy]benzoate?

The canonical SMILES for [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[2-(6-hydroxyhexanoyloxy)ethoxy]benzoate is CCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)c4ccc(OCCOC(=O)CCCCCO)cc4)cc3)CC2)CC1.

What is the InChIKey of [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[2-(6-hydroxyhexanoyloxy)ethoxy]benzoate?

The InChIKey is KJDVUDXYVQBLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54O8/c1-2-3-5-8-29-10-12-30(13-11-29)31-14-16-32(17-15-31)38(42)46-35-22-24-36(25-23-35)47-39(43)33-18-20-34(21-19-33)44-27-28-45-37(41)9-6-4-7-26-40/h18-25,29-32,40H,2-17,26-28H2,1H3.

What are the key properties of [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[2-(6-hydroxyhexanoyloxy)ethoxy]benzoate?

[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[2-(6-hydroxyhexanoyloxy)ethoxy]benzoate has a molecular weight of 650.85 g/mol, XLogP of 8.48, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[2-(6-hydroxyhexanoyloxy)ethoxy]benzoate is sourced from PubChem (CID 169055155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).