[2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate

C58H66O14 — CID 58690064

About [2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate

[2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate (PubChem CID 58690064) has the molecular formula C58H66O14 and a molecular weight of 987.15 g/mol. Its IUPAC name is [2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate.

Molecular Properties

• Compound Name: [2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate
• PubChem CID: 58690064
• Molecular Formula: C58H66O14
• Molecular Weight: 987.15 g/mol
• Exact Mass: 986.45
• IUPAC Name: [2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate
• SMILES: CCCc1ccc(C(=O)Oc2cc(OC(=O)c3ccc(OCCCCOCC4(C)COC4)cc3)c(OC(=O)c3ccc(CCC)cc3)cc2OC(=O)c2ccc(OCCCCOCC3(C)COC3)cc2)cc1
• InChI: InChI=1S/C58H66O14/c1-5-11-41-13-17-43(18-14-41)53(59)69-49-33-52(72-56(62)46-23-27-48(28-24-46)68-32-10-8-30-64-36-58(4)39-66-40-58)50(70-54(60)44-19-15-42(12-6-2)16-20-44)34-51(49)71-55(61)45-21-25-47(26-22-45)67-31-9-7-29-63-35-57(3)37-65-38-57/h13-28,33-34H,5-12,29-32,35-40H2,1-4H3
• InChIKey: BKCKFISJNPRQKI-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 160.58 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.15
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 [2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate?

The IUPAC name of [2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate (CID 58690064) is [2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate.

What is the SMILES notation for [2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate?

The canonical SMILES for [2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate is CCCc1ccc(C(=O)Oc2cc(OC(=O)c3ccc(OCCCCOCC4(C)COC4)cc3)c(OC(=O)c3ccc(CCC)cc3)cc2OC(=O)c2ccc(OCCCCOCC3(C)COC3)cc2)cc1.

What is the InChIKey of [2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate?

The InChIKey is BKCKFISJNPRQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H66O14/c1-5-11-41-13-17-43(18-14-41)53(59)69-49-33-52(72-56(62)46-23-27-48(28-24-46)68-32-10-8-30-64-36-58(4)39-66-40-58)50(70-54(60)44-19-15-42(12-6-2)16-20-44)34-51(49)71-55(61)45-21-25-47(26-22-45)67-31-9-7-29-63-35-57(3)37-65-38-57/h13-28,33-34H,5-12,29-32,35-40H2,1-4H3.

What are the key properties of [2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate?

[2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate has a molecular weight of 987.15 g/mol, XLogP of 10.89, 28 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate is sourced from PubChem (CID 58690064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).