4-O-[6-[6-[6-[6-[6-[2-[2-[2-[2-[6-[6-[6-[6-(6-butanoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate

C115H182O34 — CID 162775595

About 4-O-[6-[6-[6-[6-[6-[2-[2-[2-[2-[6-[6-[6-[6-(6-butanoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate

4-O-[6-[6-[6-[6-[6-[2-[2-[2-[2-[6-[6-[6-[6-(6-butanoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate (PubChem CID 162775595) has the molecular formula C115H182O34 and a molecular weight of 2108.69 g/mol. Its IUPAC name is 4-O-[6-[6-[6-[6-[6-[2-[2-[2-[2-[6-[6-[6-[6-(6-butanoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[6-[6-[6-[6-[6-[2-[2-[2-[2-[6-[6-[6-[6-(6-butanoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
• PubChem CID: 162775595
• Molecular Formula: C115H182O34
• Molecular Weight: 2108.69 g/mol
• Exact Mass: 2107.25
• IUPAC Name: 4-O-[6-[6-[6-[6-[6-[2-[2-[2-[2-[6-[6-[6-[6-(6-butanoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
• SMILES: CCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCCCOC(=O)CCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCOCCOCCOCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCC)cc4)cc3)CC2)CC1
• InChI: InChI=1S/C115H182O34/c1-3-5-20-44-93-55-57-94(58-56-93)95-59-61-96(62-60-95)114(129)148-99-67-69-100(70-68-99)149-115(130)97-63-65-98(66-64-97)134-73-31-8-6-7-9-32-74-144-112(127)71-72-113(128)145-84-42-17-28-52-109(124)141-81-39-14-25-49-106(121)138-78-36-13-24-48-105(120)140-80-38-16-27-51-108(123)143-83-41-19-30-54-111(126)147-92-90-133-88-86-131-85-87-132-89-91-146-110(125)53-29-18-40-82-142-107(122)50-26-15-37-79-139-104(119)47-23-12-35-77-137-103(118)46-22-11-34-76-136-102(117)45-21-10-33-75-135-101(116)43-4-2/h63-70,93-96H,3-62,71-92H2,1-2H3
• InChIKey: FICDMFSQQALGNI-UHFFFAOYSA-N
• XLogP: 22.02
• TPSA: 431.42 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 96
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2108.69
LogP ≤ 5	22.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-O-[6-[6-[6-[6-[6-[2-[2-[2-[2-[6-[6-[6-[6-(6-butanoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate?

The IUPAC name of 4-O-[6-[6-[6-[6-[6-[2-[2-[2-[2-[6-[6-[6-[6-(6-butanoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate (CID 162775595) is 4-O-[6-[6-[6-[6-[6-[2-[2-[2-[2-[6-[6-[6-[6-(6-butanoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate.

What is the SMILES notation for 4-O-[6-[6-[6-[6-[6-[2-[2-[2-[2-[6-[6-[6-[6-(6-butanoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate?

The canonical SMILES for 4-O-[6-[6-[6-[6-[6-[2-[2-[2-[2-[6-[6-[6-[6-(6-butanoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate is CCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCCCOC(=O)CCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCOCCOCCOCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCC)cc4)cc3)CC2)CC1.

What is the InChIKey of 4-O-[6-[6-[6-[6-[6-[2-[2-[2-[2-[6-[6-[6-[6-(6-butanoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate?

The InChIKey is FICDMFSQQALGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H182O34/c1-3-5-20-44-93-55-57-94(58-56-93)95-59-61-96(62-60-95)114(129)148-99-67-69-100(70-68-99)149-115(130)97-63-65-98(66-64-97)134-73-31-8-6-7-9-32-74-144-112(127)71-72-113(128)145-84-42-17-28-52-109(124)141-81-39-14-25-49-106(121)138-78-36-13-24-48-105(120)140-80-38-16-27-51-108(123)143-83-41-19-30-54-111(126)147-92-90-133-88-86-131-85-87-132-89-91-146-110(125)53-29-18-40-82-142-107(122)50-26-15-37-79-139-104(119)47-23-12-35-77-137-103(118)46-22-11-34-76-136-102(117)45-21-10-33-75-135-101(116)43-4-2/h63-70,93-96H,3-62,71-92H2,1-2H3.

What are the key properties of 4-O-[6-[6-[6-[6-[6-[2-[2-[2-[2-[6-[6-[6-[6-(6-butanoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate?

4-O-[6-[6-[6-[6-[6-[2-[2-[2-[2-[6-[6-[6-[6-(6-butanoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate has a molecular weight of 2108.69 g/mol, XLogP of 22.02, 96 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[6-[6-[6-[6-[6-[2-[2-[2-[2-[6-[6-[6-[6-(6-butanoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate is sourced from PubChem (CID 162775595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).