8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl 3,5-ditert-butyl-4-hydroxybenzoate

C54H76O8 — CID 163298204

About 8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl 3,5-ditert-butyl-4-hydroxybenzoate

8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl 3,5-ditert-butyl-4-hydroxybenzoate (PubChem CID 163298204) has the molecular formula C54H76O8 and a molecular weight of 853.19 g/mol. Its IUPAC name is 8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl 3,5-ditert-butyl-4-hydroxybenzoate.

Molecular Properties

• Compound Name: 8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl 3,5-ditert-butyl-4-hydroxybenzoate
• PubChem CID: 163298204
• Molecular Formula: C54H76O8
• Molecular Weight: 853.19 g/mol
• Exact Mass: 852.55
• IUPAC Name: 8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl 3,5-ditert-butyl-4-hydroxybenzoate
• SMILES: CCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCCCOC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)cc3)CC2)CC1
• InChI: InChI=1S/C54H76O8/c1-8-9-14-17-38-18-20-39(21-19-38)40-22-24-41(25-23-40)51(57)61-45-30-32-46(33-31-45)62-52(58)42-26-28-44(29-27-42)59-34-15-12-10-11-13-16-35-60-50(56)43-36-47(53(2,3)4)49(55)48(37-43)54(5,6)7/h26-33,36-41,55H,8-25,34-35H2,1-7H3
• InChIKey: PVOTYEBVRGBGBD-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.19
LogP ≤ 5	13.88
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 8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl 3,5-ditert-butyl-4-hydroxybenzoate?

The IUPAC name of 8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl 3,5-ditert-butyl-4-hydroxybenzoate (CID 163298204) is 8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl 3,5-ditert-butyl-4-hydroxybenzoate.

What is the SMILES notation for 8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl 3,5-ditert-butyl-4-hydroxybenzoate?

The canonical SMILES for 8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl 3,5-ditert-butyl-4-hydroxybenzoate is CCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCCCOC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)cc3)CC2)CC1.

What is the InChIKey of 8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl 3,5-ditert-butyl-4-hydroxybenzoate?

The InChIKey is PVOTYEBVRGBGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H76O8/c1-8-9-14-17-38-18-20-39(21-19-38)40-22-24-41(25-23-40)51(57)61-45-30-32-46(33-31-45)62-52(58)42-26-28-44(29-27-42)59-34-15-12-10-11-13-16-35-60-50(56)43-36-47(53(2,3)4)49(55)48(37-43)54(5,6)7/h26-33,36-41,55H,8-25,34-35H2,1-7H3.

What are the key properties of 8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl 3,5-ditert-butyl-4-hydroxybenzoate?

8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl 3,5-ditert-butyl-4-hydroxybenzoate has a molecular weight of 853.19 g/mol, XLogP of 13.88, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl 3,5-ditert-butyl-4-hydroxybenzoate is sourced from PubChem (CID 163298204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).